Compounds

ALA5272122

Name:
(Z)-2-chloro-4-(5-((2-(ethylcarbamothioyl)hydrazineylidene)methyl)furan-2-yShow More⌵

Mol. Formula:
C15H14ClN3O3S

M.W.:
351.82

Type:
---

AlogP:
3.12

Polar Surface Area:
86.86

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA5271472

Name:
2,5-dimethylpyrrolidine-1-carbothioic dithioperoxyanhydride

Mol. Formula:
C14H24N2S4

M.W.:
348.63

Type:
---

AlogP:
4.68

Polar Surface Area:
6.48

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA5270272

Name:
Azacoccone E

Mol. Formula:
C13H15NO6

M.W.:
281.26

Type:
---

AlogP:
0.63

Polar Surface Area:
107.30

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA5269783

Name:
Ixocarpalactone A

Mol. Formula:
C28H40O8

M.W.:
504.62

Type:
---

AlogP:
1.37

Polar Surface Area:
136.82

HBA:
8

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA5280800

Name:
4-chloro-N-morpholinobenzenesulfonamide

Mol. Formula:
C10H13ClN2O3S

M.W.:
276.74

Type:
---

AlogP:
0.87

Polar Surface Area:
58.64

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.89

DETAILS

ALA5280698

Name:
phenylcarbamothioylsulfanyl N-phenylcarbamodithioate

Mol. Formula:
C14H12N2S4

M.W.:
336.53

Type:
---

AlogP:
5.16

Polar Surface Area:
24.06

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA5279907

Name:
2,2',2'',2'''-((3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetrayl)tetrakis(sulfaShow More⌵

Mol. Formula:
C14H12O10S4

M.W.:
468.51

Type:
---

AlogP:
0.83

Polar Surface Area:
183.34

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA5278022

Name:
(3-((6-methylpyrazin-2-yl)methyl)phenyl)methanol

Mol. Formula:
C13H14N2O

M.W.:
214.27

Type:
---

AlogP:
1.87

Polar Surface Area:
46.01

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.85

DETAILS

ALA5276398

Name:
(E)-3-((5-cyano-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazenyl)bShow More⌵

Mol. Formula:
C14H10N4O4

M.W.:
298.26

Type:
---

AlogP:
2.37

Polar Surface Area:
138.90

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA5275733

Name:
3-((6-methylpyrazin-2-yl)oxy)aniline

Mol. Formula:
C11H11N3O

M.W.:
201.23

Type:
---

AlogP:
2.16

Polar Surface Area:
61.03

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA5274119

Name:
1-(3-phenyl-1H-pyrazole-5-carbonyl)-N-(pyrimidin-2-yl)indoline-5-sulfonamidShow More⌵

Mol. Formula:
C22H18N6O3S

M.W.:
446.49

Type:
---

AlogP:
2.87

Polar Surface Area:
120.94

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA5285114

Name:
5-fluoro-2-methylbenzoic acid

Mol. Formula:
C8H7FO2

M.W.:
154.14

Type:
---

AlogP:
1.83

Polar Surface Area:
37.30

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.67

DETAILS

ALA5291428

Name:
((piperazine-1-carbonothioyl)thio)methyl 4-methylpiperazine-1-carbodithioatShow More⌵

Mol. Formula:
C12H22N4S4

M.W.:
350.60

Type:
---

AlogP:
1.13

Polar Surface Area:
21.75

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA5289161

Name:
N-(4-(N-(4,6-dimethylpyrimidin-2-yl)sulfamoyl)phenyl)-3-(2-hydroxyphenyl)-1Show More⌵

Mol. Formula:
C22H20N6O4S

M.W.:
464.51

Type:
---

AlogP:
3.24

Polar Surface Area:
149.96

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA5287264

Name:
ethyl 5-(furan-2-carboxamido)-4-thiocyanatothiophene-2-carboxylate

Mol. Formula:
C13H10N2O4S2

M.W.:
322.37

Type:
---

AlogP:
3.34

Polar Surface Area:
92.33

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA4594097

Name:
4-{(R)-1-[(4-Chloro-1,6-dimethyl-1H-indole-2-carbonyl)-amino]-ethyl}-benzoiShow More⌵

Mol. Formula:
C20H19ClN2O3

M.W.:
370.84

2 activity values

1 unique targets

Type:
Unknown

AlogP:
4.33

Polar Surface Area:
71.33

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA4593850

Name:
methyl 2-{4-[(1S)-1-[(4,5-dichloro-1,6-dimethyl-1H-indol-2-yl)formamido]ethShow More⌵

Mol. Formula:
C22H22Cl2N2O5S

M.W.:
497.40

1 activity values

1 unique targets

Type:
Unknown

AlogP:
4.23

Polar Surface Area:
94.47

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4593777

Name:
ethyl 2-{4-[(1R)-1-({4,5-dichloro-1,6-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-yShow More⌵

Mol. Formula:
C22H23Cl2N3O5S

M.W.:
512.42

2 activity values

1 unique targets

Type:
Unknown

AlogP:
4.02

Polar Surface Area:
107.36

HBA:
7

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA4592933

Name:
1-{4-[(1R)-1-[(4-chloro-1,6-dimethyl-1H-indol-2-yl)formamido]ethyl]benzenesShow More⌵

Mol. Formula:
C23H23ClN2O5S

M.W.:
474.97

2 activity values

1 unique targets

Type:
Unknown

AlogP:
4.02

Polar Surface Area:
105.47

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA4592921

Name:
2-hydroxyethyl 2-{4-[(1S)-1-[(4,5-difluoro-1,6-dimethyl-1H-indol-2-yl)formaShow More⌵

Mol. Formula:
C23H24F2N2O7S

M.W.:
510.52

1 activity values

1 unique targets

Type:
Unknown

AlogP:
1.54

Polar Surface Area:
134.93

HBA:
8

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.37

DETAILS