Compounds

Type:
Small molecule

AlogP:
1.24

Polar Surface Area:
87.91

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4218166

Name:
(Z)-3-(5-(4-Benzylbenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanoic aciShow More⌵

Mol. Formula:
C20H17NO3S2

M.W.:
383.49

Type:
Small molecule

AlogP:
3.95

Polar Surface Area:
57.61

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA4218086

Name:
(Z)-3-(4-oxo-5-(pyridin-2-ylmethylene)-2-thioxothiazolidin-3-yl)propanoic aShow More⌵

Mol. Formula:
C12H10N2O3S2

M.W.:
294.36

Type:
Small molecule

AlogP:
1.76

Polar Surface Area:
70.50

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4216690

Name:
(Z)-3-(4-Oxo-5-(4-phenoxybenzylidene)-2-thioxothiazolidin-3-yl)propanoic acShow More⌵

Mol. Formula:
C19H15NO4S2

M.W.:
385.47

Type:
Small molecule

AlogP:
4.15

Polar Surface Area:
66.84

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA4216670

Name:
(Z)-3-(5-(4-Chlorobenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanoic aciShow More⌵

Mol. Formula:
C13H10ClNO3S2

M.W.:
327.81

Type:
Small molecule

AlogP:
3.02

Polar Surface Area:
57.61

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA4216107

Name:
(Z)-3-(5-((5-(3-cyanophenyl)furan-2-yl)methylene)-4-oxo-2-thioxothiazolidinShow More⌵

Mol. Formula:
C18H12N2O4S2

M.W.:
384.44

Type:
Small molecule

AlogP:
3.49

Polar Surface Area:
94.54

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA4215087

Name:
(Z)-3-(5-((5-(3-(methoxycarbonyl)phenyl)furan-2-yl)methylene)-4-oxo-2-thioxShow More⌵

Mol. Formula:
C19H15NO6S2

M.W.:
417.46

Type:
Small molecule

AlogP:
3.41

Polar Surface Area:
97.05

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA4214701

Name:
(Z)-3-(5-(Naphthalen-2-ylmethylene)-4-oxo-2-thioxothiazolidin-3-yl)propanoiShow More⌵

Mol. Formula:
C17H13NO3S2

M.W.:
343.43

Type:
Small molecule

AlogP:
3.52

Polar Surface Area:
57.61

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA4214218

Name:
(Z)-3-(2-(1H-tetrazol-5-yl)ethyl)-5-(3,4-dihydroxybenzylidene)-2-thioxothiaShow More⌵

Mol. Formula:
C13H11N5O3S2

M.W.:
349.40

Type:
Small molecule

AlogP:
1.05

Polar Surface Area:
115.23

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA4213769

Name:
(Z)-3-(5-([1,1'-biphenyl]-3-ylmethylene)-4-oxo-2-thioxothiazolidin-3-yl)proShow More⌵

Mol. Formula:
C19H15NO3S2

M.W.:
369.47

Type:
Small molecule

AlogP:
4.03

Polar Surface Area:
57.61

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA4213702

Name:
(Z)-3-(5-(furan-2-ylmethylene)-4-oxo-2-thioxothiazolidin-3-yl)propanoic aciShow More⌵

Mol. Formula:
C11H9NO4S2

M.W.:
283.33

Type:
Small molecule

AlogP:
1.96

Polar Surface Area:
70.75

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4213232

Name:
(Z)-3-(5-([1,1'-Biphenyl]-4-ylmethylene)-4-oxo-2-thioxothiazolidin-3-yl)proShow More⌵

Mol. Formula:
C19H15NO3S2

M.W.:
369.47

4 activity values

Type:
Small molecule

AlogP:
4.03

Polar Surface Area:
57.61

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA4212904

Name:
(Z)-3-(5-(4-Fluorobenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanoic aciShow More⌵

Mol. Formula:
C13H10FNO3S2

M.W.:
311.36

Type:
Small molecule

AlogP:
2.50

Polar Surface Area:
57.61

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA4211173

Name:
(Z)-5-([1,1'-biphenyl]-4-ylmethylene)-3-(2-(dimethylamino)ethyl)-2-thioxothShow More⌵

Mol. Formula:
C20H20N2OS2

M.W.:
368.53

3 activity values

Type:
Small molecule

AlogP:
4.12

Polar Surface Area:
23.55

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA4211139

Name:
(Z)-3-(5-((5-(3-hydroxyphenyl)furan-2-yl)methylene)-4-oxo-2-thioxothiazolidShow More⌵

Mol. Formula:
C17H13NO5S2

M.W.:
375.43

4 activity values

Type:
Small molecule

AlogP:
3.33

Polar Surface Area:
90.98

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA4210810

Name:
(Z)-3-(5-(3,4-Dichlorobenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanoicShow More⌵

Mol. Formula:
C13H9Cl2NO3S2

M.W.:
362.26

Type:
Small molecule

AlogP:
3.67

Polar Surface Area:
57.61

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA4209679

Name:
(Z)-3-(2-(1H-tetrazol-5-yl)ethyl)-5-(pyridin-2-ylmethylene)-2-thioxothiazolShow More⌵

Mol. Formula:
C12H10N6OS2

M.W.:
318.39

3 activity values

Type:
Small molecule

AlogP:
1.04

Polar Surface Area:
87.66

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4209382

Name:
(Z)-3-(5-((5-(4-(methoxycarbonyl)phenyl)furan-2-yl)methylene)-4-oxo-2-thioxShow More⌵

Mol. Formula:
C19H15NO6S2

M.W.:
417.46

Type:
Small molecule

AlogP:
3.41

Polar Surface Area:
97.05

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA4208843

Name:
(Z)-3-(5-((1H-Indol-3-yl)methylene)-4-oxo-2-thioxothiazolidin-3-yl)propanoiShow More⌵

Mol. Formula:
C15H12N2O3S2

M.W.:
332.41

Type:
Small molecule

AlogP:
2.84

Polar Surface Area:
73.40

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4208245

Name:
(E)-3-([1,1'-biphenyl]-4-ylmethylene)-5-chloroindolin-2-one

Mol. Formula:
C21H14ClNO

M.W.:
331.80

3 activity values