Compounds

Type:
---

AlogP:
4.88

Polar Surface Area:
123.66

HBA:
7

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA5205657

Name:
1-(2-(4-methoxyphenyl)-2-oxoethyl)-3,5-bis((Z)-4-nitrobenzylidene)piperidinShow More⌵

Mol. Formula:
C28H23N3O7

M.W.:
513.51

1 activity values

Type:
---

AlogP:
4.75

Polar Surface Area:
132.89

HBA:
8

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA5202407

Name:
N-(6-nitro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)sulfanyl-benzamide

Mol. Formula:
C20H12N4O5S2

M.W.:
452.47

3 activity values

Type:
---

AlogP:
5.52

Polar Surface Area:
128.27

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA5200710

Name:
7-[anilino(2-pyridyl)methyl]quinolin-8-ol

Mol. Formula:
C21H17N3O

M.W.:
327.39

3 activity values

Type:
---

AlogP:
4.54

Polar Surface Area:
58.04

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA5199579

Name:
1-(tert-butyl)3-ethyl 2-butyl-4-phenylpiperidine-1,3-dicarboxylate

Mol. Formula:
C23H35NO4

M.W.:
389.54

Type:
---

AlogP:
5.15

Polar Surface Area:
55.84

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA5206550

Name:
4-[(Z)-(2,4-dinitrophenyl)azo]naphthalen-1-ol

Mol. Formula:
C16H10N4O5

M.W.:
338.28

Type:
---

AlogP:
4.78

Polar Surface Area:
131.23

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA5194503

Name:
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-(benzylamino)propanoyl]amino]hexaShow More⌵

Mol. Formula:
C28H49N11O5

M.W.:
619.77

Type:
---

AlogP:
-1.64

Polar Surface Area:
286.45

HBA:
8

HBD:
12

#RO5 Violations:
2

#Rotatable Bonds:
22

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA5194226

Name:
S-(2-pentanamido-9H-purin-6-yl)pentanethioate

Mol. Formula:
C15H21N5O2S

M.W.:
335.43

1 activity values

Type:
---

AlogP:
3.29

Polar Surface Area:
100.63

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA5192980

Name:
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)sulfanyl-benzamide

Mol. Formula:
C20H12N4O5S2

M.W.:
452.47

4 activity values

3 unique targets

Type:
---

AlogP:
5.52

Polar Surface Area:
128.27

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA5191539

Name:
2-(2-methyl-4-nitrophenyl)benzo[d]isothiazol-3(2H)-one

Mol. Formula:
C14H10N2O3S

M.W.:
286.31

Type:
---

AlogP:
3.27

Polar Surface Area:
65.14

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA5190612

Name:
4-methyl-N-(4-(5-((4-(trifluoromethyl)benzyl)thio)-1,3,4-oxadiazol-2-yl)pheShow More⌵

Mol. Formula:
C23H18F3N3O3S2

M.W.:
505.54

Type:
---

AlogP:
6.16

Polar Surface Area:
85.09

HBA:
6

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA5190426

Name:
(Z)-4-(5-(2-(5-chloro-1H-benzo[d]imidazol-2-yl)-2-cyanovinyl)thiophen-2-yl)Show More⌵

Mol. Formula:
C21H12ClN3O2S

M.W.:
405.87

5 activity values

3 unique targets

Type:
---

AlogP:
5.71

Polar Surface Area:
89.77

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA5189529

Name:
N-(4-(5-((4-(1,3-dioxoisoindolin-2-yl)butyl)thio)-1,3,4-oxadiazol-2-yl)phenShow More⌵

Mol. Formula:
C27H21F3N4O5S2

M.W.:
602.62

Type:
---

AlogP:
5.72

Polar Surface Area:
122.47

HBA:
8

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA5185808

Name:
2-(2-hydroxyphenyl)benzo[d]isothiazol-3(2H)-one

Mol. Formula:
C13H9NO2S

M.W.:
243.29

Type:
---

AlogP:
2.76

Polar Surface Area:
42.23

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA5184942

Name:
4-methyl-N-(4-(5-((2-(trifluoromethyl)benzyl)thio)-1,3,4-oxadiazol-2-yl)pheShow More⌵

Mol. Formula:
C23H18F3N3O3S2

M.W.:
505.54

Type:
---

AlogP:
6.16

Polar Surface Area:
85.09

HBA:
6

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA5178911

Name:
N-(4-(5-((3-(1,3-dioxoisoindolin-2-yl)propyl)thio)-1,3,4-oxadiazol-2-yl)pheShow More⌵

Mol. Formula:
C26H19F3N4O5S2

M.W.:
588.59

Type:
---

AlogP:
5.33

Polar Surface Area:
122.47

HBA:
8

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA5177343

Name:
5-amino-1-((4-methoxyphenyl)sulfonyl)-1H-pyrazol-3-yl [1,1'-biphenyl]-3-carShow More⌵

Mol. Formula:
C23H19N3O5S

M.W.:
449.49

Type:
---

AlogP:
3.60

Polar Surface Area:
113.51

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA5176952

Name:
4-methyl-N-(4-(5-((3-(trifluoromethyl)benzyl)thio)-1,3,4-oxadiazol-2-yl)pheShow More⌵

Mol. Formula:
C23H18F3N3O3S2

M.W.:
505.54

Type:
---

AlogP:
6.16

Polar Surface Area:
85.09

HBA:
6

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA5176286

Name:
N-(6-nitro-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethyl)phenyl]sulfanyl-benShow More⌵

Mol. Formula:
C21H12F3N3O3S2

M.W.:
475.47

4 activity values

3 unique targets

Type:
---

AlogP:
6.63

Polar Surface Area:
85.13

HBA:
6

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA5174495

Name:
2-(2,6-dichlorophenyl)benzo[d]isothiazol-3(2H)-one

Mol. Formula:
C13H7Cl2NOS

M.W.:
296.18