Compounds

Type:
Small molecule

AlogP:
6.37

Polar Surface Area:
92.73

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA2298307

Name:
N-(4-(2-amino-5-((4-chlorophenyl)diazenyl)thiazol-
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Mol. Formula:
C22H16ClN5OS

M.W.:
433.92

Type:
Small molecule

AlogP:
6.71

Polar Surface Area:
92.73

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA2298306

Name:
N-(4-(2-amino-5-((3-chlorophenyl)diazenyl)thiazol-
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Mol. Formula:
C22H16ClN5OS

M.W.:
433.92

Type:
Small molecule

AlogP:
6.71

Polar Surface Area:
92.73

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA2298304

Name:
N-(4-(2-amino-5-((3-nitrophenyl)diazenyl)thiazol-4
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Mol. Formula:
C22H16N6O3S

M.W.:
444.48

Type:
Small molecule

AlogP:
5.97

Polar Surface Area:
135.87

HBA:
8

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA3114799

Name:
Penicillin V amide

Mol. Formula:
C16H19N3O4S

M.W.:
349.41

15 activity values

8 unique targets

Type:
Small molecule

AlogP:
0.10

Polar Surface Area:
101.73

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA3114798

Name:
Penicillin V methyl ester

Cas Number:
2315-05-1

Mol. Formula:
C17H20N2O5S

M.W.:
364.42

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
0.79

Polar Surface Area:
84.94

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA2111804

Name:
(2S,3S,5R)-3-((Z)-2-Carbamoyl-vinyl)-3-methyl-4,4,
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Mol. Formula:
C10H12N2O6S

M.W.:
288.28

Type:
Small molecule

AlogP:
-1.77

Polar Surface Area:
134.84

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA124507

Name:
Sodium salt (2S,3S,5R)-3-[(Z)-2-(methoxy-methyl-ca
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Mol. Formula:
C12H15N2NaO7S

M.W.:
354.32

Type:
Small molecule

AlogP:
-1.24

Polar Surface Area:
121.29

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA124961

Name:
(2S,3S,5R)-3-((Z)-2-Carbamoyl-vinyl)-3-methyl-4,4,
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Mol. Formula:
C10H12N2O6S

M.W.:
288.28

Type:
Small molecule

AlogP:
-1.77

Polar Surface Area:
134.84

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA124960

Name:
(2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-((Z)-3-oxo-but-
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Mol. Formula:
C11H13NO6S

M.W.:
287.29

Type:
Small molecule

AlogP:
-0.67

Polar Surface Area:
108.82

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA123029

Name:
(2S,3S,5R)-3-((E)-3-Carbamoyloxy-propenyl)-3-methy
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Cas Number:
180323-79-9

Mol. Formula:
C11H14N2O7S

M.W.:
318.31

Type:
Small molecule

AlogP:
-1.16

Polar Surface Area:
144.07

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA333078

Name:
(2S,3S,5R)-3-((Z)-2-Cyano-vinyl)-3-methyl-4,4,7-tr
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Mol. Formula:
C10H10N2O5S

M.W.:
270.27

17 activity values

9 unique targets

Type:
Small molecule

AlogP:
-0.74

Polar Surface Area:
115.54

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA124227

Name:
Sodium salt 3-(3-hydroxy-propenyl)-3-methyl-4,4,7-
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Mol. Formula:
C10H12NNaO6S

M.W.:
297.26

Type:
Small molecule

AlogP:
-1.27

Polar Surface Area:
111.98

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA333581

Name:
Sodium salt (2S,3S,5R)-3-((Z)-2-chloro-vinyl)-3-me
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Mol. Formula:
C9H9ClNNaO5S

M.W.:
301.68

Type:
Small molecule

AlogP:
-0.06

Polar Surface Area:
91.75

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA123702

Name:
Sodium salt (2S,3S,5R)-3-methyl-3-((E)-2-[1,3,4]ox
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Mol. Formula:
C11H10N3NaO6S

M.W.:
335.27