Compounds

Type:
---

AlogP:
2.66

Polar Surface Area:
113.81

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA5172018

Name:
(Z)-acetonyl-[5-(4-methoxyphenyl)dithiol-3-ylidene]sulfonium iodide

Mol. Formula:
C13H13IO2S3

M.W.:
424.35

Type:
---

AlogP:
3.69

Polar Surface Area:
26.30

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA5170853

Name:
(1E,3E,6E,8E)-1,9-bis(2-furyl)nona-1,3,6,8-tetraen-5-one

Mol. Formula:
C17H14O3

M.W.:
266.30

Type:
---

AlogP:
4.28

Polar Surface Area:
43.35

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA5169735

Name:
7,8-dichloro-5,10-dioxido-5,10-dihydrophenazine-5,10-diium-2-ol

Mol. Formula:
C12H8Cl2N2O3

M.W.:
299.11

Type:
---

AlogP:
1.70

Polar Surface Area:
75.23

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4576576

Name:
Methyl 6-chloro-2-({2-[(5-nitrothiazol-2-yl)amino]-2-oxoethyl}thio)-1H-benzShow More⌵

Mol. Formula:
C14H10ClN5O5S2

M.W.:
427.85

7 activity values

5 unique targets

Type:
Unknown

AlogP:
3.10

Polar Surface Area:
140.11

HBA:
9

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA4468066

Name:
2-(6-chloro-5-(naphthalen-1-yloxy)-1H-benzo[d]imidazol-2-ylthio)-N-(5-nitroShow More⌵

Mol. Formula:
C22H14ClN5O4S2

M.W.:
511.97

Type:
Unknown

AlogP:
6.26

Polar Surface Area:
123.04

HBA:
8

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA4466338

Name:
Methyl 6-chloro-2-((4-chlorophenyl)amino)-2-oxoethyl)thio}-1H-benzimidazoleShow More⌵

Mol. Formula:
C17H13Cl2N3O3S

M.W.:
410.28

6 activity values

5 unique targets

Type:
Unknown

AlogP:
4.39

Polar Surface Area:
84.08

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA4465799

Name:
Methyl 6-chloro-2-{[2-oxo-2-(pyrimidin-2-ylamino)ethyl]thio}-1H-benzimidazoShow More⌵

Mol. Formula:
C15H12ClN5O3S

M.W.:
377.81

Type:
Unknown

AlogP:
2.52

Polar Surface Area:
109.86

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA4449101

Name:
Methyl 6-chloro-2-{[2-oxo-2-(phenylamino)ethyl]thio}-1H-benzimidazole-5-carShow More⌵

Mol. Formula:
C17H14ClN3O3S

M.W.:
375.84

2 activity values

2 unique targets

Type:
Unknown

AlogP:
3.73

Polar Surface Area:
84.08

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA4443924

Name:
Methyl 2-(2-(5-nitrothiazol-2-ylamino)-2-oxoethylthio)-1H-benzo[d]imidazoleShow More⌵

Mol. Formula:
C14H11N5O5S2

M.W.:
393.41

Type:
Unknown

AlogP:
2.45

Polar Surface Area:
140.11

HBA:
9

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA4443832

Name:
Methyl 6-chloro-2-{[2-oxo-2-(thiazol-2-ylamino)ethyl]thio}-1H-benzimidazoleShow More⌵

Mol. Formula:
C14H11ClN4O3S2

M.W.:
382.85

7 activity values

5 unique targets

Type:
Unknown

AlogP:
3.19

Polar Surface Area:
96.97

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA3990589

Name:
2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-suShow More⌵

Mol. Formula:
C21H15N3O3S3

M.W.:
453.57

Type:
Small molecule

AlogP:
5.38

Polar Surface Area:
106.17

HBA:
7

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA3329475

Name:
2'-(4-aminophenyl)-6,6'-bibenzo[d]thiazol-2-amine

Mol. Formula:
C20H14N4S2

M.W.:
374.49

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.40

Polar Surface Area:
77.82

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA1632559

Name:
phenyl 4-cinnamylpiperazine-1-carboxylate

Mol. Formula:
C20H22N2O2

M.W.:
322.41

Type:
Small molecule

AlogP:
3.52

Polar Surface Area:
32.78

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA1632558

Name:
(N,N',N,N')-N,N'-(butane-2,3-diylidene)bis(4-methylaniline)

Mol. Formula:
C18H20N2

M.W.:
264.37

Type:
Small molecule

AlogP:
5.19

Polar Surface Area:
24.72

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA1632557

Name:
N-(benzo[d][1,3]dioxol-5-ylmethyl)-2-chloroethanamine

Mol. Formula:
C10H12ClNO2

M.W.:
213.66

Type:
Small molecule

AlogP:
1.74

Polar Surface Area:
30.49

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA1632556

Name:
N-(2-nitrobenzylidene)morpholin-4-amine

Mol. Formula:
C11H13N3O3

M.W.:
235.24

Type:
Small molecule

AlogP:
1.26

Polar Surface Area:
67.97

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

N-Benzylacetamide

Name:
N-benzylacetamide

Mol. Formula:
C9H11NO

M.W.:
149.19

5 activity values

Type:
Small molecule

AlogP:
1.32

Polar Surface Area:
29.10

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.67

DETAILS

ALA1632554

Name:
6-hydroxy-6'-methoxybiphenyl-3,3'-dicarbaldehyde

Mol. Formula:
C15H12O4

M.W.:
256.26