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  1. ALA3660191

    Name:
    US8598206, Table 6, 2

    Mol. Formula:
    C34H45N7O4S

    M.W.:
    647.85

    Type:
    Small molecule

    AlogP:
    2.76

    Polar Surface Area:
    179.16

    HBA:
    7

    HBD:
    6

    #RO5 Violations:
    2

    #Rotatable Bonds:
    17

    Passes Ro3:
    N

    QED Weighted:
    0.10

    DETAILS
  2. ALA3660180

    Name:
    US8598206, Table 6, 13

    Mol. Formula:
    C36H54N8O5S

    M.W.:
    710.95

    Type:
    Small molecule

    AlogP:
    2.51

    Polar Surface Area:
    189.82

    HBA:
    7

    HBD:
    6

    #RO5 Violations:
    2

    #Rotatable Bonds:
    16

    Passes Ro3:
    N

    QED Weighted:
    0.11

    DETAILS
  3. ALA3660178

    Name:
    US8598206, Table 6, 11

    Mol. Formula:
    C36H53N7O6S

    M.W.:
    711.93

    Type:
    Small molecule

    AlogP:
    2.00

    Polar Surface Area:
    195.81

    HBA:
    8

    HBD:
    6

    #RO5 Violations:
    2

    #Rotatable Bonds:
    18

    Passes Ro3:
    N

    QED Weighted:
    0.10

    DETAILS
  4. ALA2417910

    Name:
    2-(2-(3-carbamoylphenylcarbamoyl)-6-methoxypyridin
    Show More

    Mol. Formula:
    C28H30N4O7

    M.W.:
    534.57

    Type:
    Small molecule

    AlogP:
    2.94

    Polar Surface Area:
    180.94

    HBA:
    7

    HBD:
    5

    #RO5 Violations:
    1

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.28

    DETAILS
  5. ALA2417909

    Name:
    2-(2-(2-amino-1H-benzo[d]imidazol-6-ylcarbamoyl)-6
    Show More

    Mol. Formula:
    C27H28N6O5

    M.W.:
    516.56

    Type:
    Small molecule

    AlogP:
    3.94

    Polar Surface Area:
    172.32

    HBA:
    7

    HBD:
    5

    #RO5 Violations:
    1

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.25

    DETAILS
  6. ALA2417908

    Name:
    2-(2-(2-amino-1H-benzo[d]imidazol-6-ylcarbamoyl)-6
    Show More

    Mol. Formula:
    C28H30N6O6

    M.W.:
    546.58

    Type:
    Small molecule

    AlogP:
    3.30

    Polar Surface Area:
    192.55

    HBA:
    8

    HBD:
    6

    #RO5 Violations:
    2

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.19

    DETAILS
  7. ALA2417907

    Name:
    2-(2-(1-aminoisoquinolin-6-ylcarbamoyl)-6-methoxyp
    Show More

    Mol. Formula:
    C29H29N5O5

    M.W.:
    527.58

    Type:
    Small molecule

    AlogP:
    4.61

    Polar Surface Area:
    156.53

    HBA:
    7

    HBD:
    4

    #RO5 Violations:
    1

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.27

    DETAILS
  8. ALA2417906

    Name:
    2-(2-(1-aminoisoquinolin-6-ylcarbamoyl)-6-methoxyp
    Show More

    Mol. Formula:
    C30H31N5O6

    M.W.:
    557.61

    Type:
    Small molecule

    AlogP:
    3.97

    Polar Surface Area:
    176.76

    HBA:
    8

    HBD:
    5

    #RO5 Violations:
    1

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.21

    DETAILS
  9. ALA2417905

    Name:
    2-(2-(4-carbamimidoylphenylcarbamoyl)-6-methoxypyr
    Show More

    Mol. Formula:
    C27H29N5O5

    M.W.:
    503.56

    Type:
    Small molecule

    AlogP:
    3.77

    Polar Surface Area:
    167.49

    HBA:
    6

    HBD:
    5

    #RO5 Violations:
    1

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.23

    DETAILS
  10. ALA2417904

    Name:
    2-(2-(4-carbamimidoylphenylcarbamoyl)-6-methoxypyr
    Show More

    Mol. Formula:
    C28H31N5O6

    M.W.:
    533.59

    Type:
    Small molecule

    AlogP:
    3.13

    Polar Surface Area:
    187.72

    HBA:
    7

    HBD:
    6

    #RO5 Violations:
    2

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.18

    DETAILS
  11. ALA271857

    Name:
    DABCYL-Arg-Arg-Ile-Asn-Arg-Glu(EDANS)-NH2

    Mol. Formula:
    C60H88N22O12S

    M.W.:
    1341.57

    Type:
    Small molecule

    AlogP:
    ---

    Polar Surface Area:
    ---

    HBA:
    ---

    HBD:
    ---

    #RO5 Violations:
    na

    #Rotatable Bonds:
    ---

    Passes Ro3:
    ---

    QED Weighted:
    ---

    DETAILS
  12. ALA271633

    Name:
    (S)-2-[(2S,3S)-2-((S)-2-{(S)-2-[4-(4-dimethylamino
    Show More

    Mol. Formula:
    C37H56N14O7

    M.W.:
    808.95

    Type:
    Small molecule

    AlogP:
    0.25

    Polar Surface Area:
    348.55

    HBA:
    11

    HBD:
    12

    #RO5 Violations:
    3

    #Rotatable Bonds:
    24

    Passes Ro3:
    N

    QED Weighted:
    0.03

    DETAILS
  13. ALA446366

    Name:
    (2S,3S)-2-((S)-2-{(S)-2-[4-(4-dimethylamino-phenyl
    Show More

    Mol. Formula:
    C33H50N12O5

    M.W.:
    694.84

    Type:
    Small molecule

    AlogP:
    1.89

    Polar Surface Area:
    276.36

    HBA:
    9

    HBD:
    10

    #RO5 Violations:
    2

    #Rotatable Bonds:
    20

    Passes Ro3:
    N

    QED Weighted:
    0.04

    DETAILS
  14. ALA257535

    Name:
    (S)-2-{(S)-2-[4-(4-dimethylamino-phenylazo)-benzoy
    Show More

    Mol. Formula:
    C27H39N11O4

    M.W.:
    581.68

    Type:
    Small molecule

    AlogP:
    1.36

    Polar Surface Area:
    247.26

    HBA:
    8

    HBD:
    9

    #RO5 Violations:
    2

    #Rotatable Bonds:
    16

    Passes Ro3:
    N

    QED Weighted:
    0.06

    DETAILS
  15. ALA429917

    Name:
    DABCYL-RRINR-Glu-EDANS

    Mol. Formula:
    C60H87N21O13S

    M.W.:
    1342.56

    Type:
    Small molecule

    AlogP:
    ---

    Polar Surface Area:
    ---

    HBA:
    ---

    HBD:
    ---

    #RO5 Violations:
    na

    #Rotatable Bonds:
    ---

    Passes Ro3:
    ---

    QED Weighted:
    ---

    DETAILS
  16. ALA257527

    Name:
    (S)-3-[(2S,3S)-2-((S)-2-{(S)-2-[4-(4-dimethylamino
    Show More

    Mol. Formula:
    C49H67N15O10S

    M.W.:
    1058.24

    Type:
    Small molecule

    AlogP:
    ---

    Polar Surface Area:
    ---

    HBA:
    ---

    HBD:
    ---

    #RO5 Violations:
    na

    #Rotatable Bonds:
    ---

    Passes Ro3:
    ---

    QED Weighted:
    ---

    DETAILS
  17. ALA405341

    Name:
    5-{2-[(2S,3S)-2-((S)-2-{(S)-2-[4-(4-dimethylamino-
    Show More

    Mol. Formula:
    C45H62N14O7S

    M.W.:
    943.15

    Type:
    Small molecule

    AlogP:
    3.44

    Polar Surface Area:
    334.56

    HBA:
    12

    HBD:
    12

    #RO5 Violations:
    3

    #Rotatable Bonds:
    25

    Passes Ro3:
    N

    QED Weighted:
    0.01

    DETAILS
  18. ALA429606

    Name:
    (S)-2-{(S)-3-carbamoyl-2-[(2S,3S)-2-((S)-2-{(S)-2-
    Show More

    Mol. Formula:
    C43H68N18O8

    M.W.:
    965.13

    Type:
    Small molecule

    AlogP:
    -1.00

    Polar Surface Area:
    439.55

    HBA:
    13

    HBD:
    16

    #RO5 Violations:
    3

    #Rotatable Bonds:
    30

    Passes Ro3:
    N

    QED Weighted:
    0.02

    DETAILS
  19. ALA227990

    Name:
    N-[(4-chloro-1-guanidino-7-isoquinolinyl)sulphonyl
    Show More

    Mol. Formula:
    C15H16ClN5O4S

    M.W.:
    397.84

    Type:
    Small molecule

    AlogP:
    1.03

    Polar Surface Area:
    151.97

    HBA:
    5

    HBD:
    3

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.51

    DETAILS
  20. ALA228170

    Name:
    1-{[(4-chloro-1-guanidino-7-isoquinolinyl)sulphony
    Show More

    Mol. Formula:
    C15H16ClN5O4S

    M.W.:
    397.84

    Type:
    Small molecule

    AlogP:
    1.08

    Polar Surface Area:
    160.76

    HBA:
    5

    HBD:
    4

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.43

    DETAILS
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