Compounds

Type:
Small molecule

AlogP:
0.91

Polar Surface Area:
95.48

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA1989922

Name:
3-(2-oxo-2-(thiophen-2-yl)ethylidene)-3,4-dihydroquinoxalin-2(1H)-one

Mol. Formula:
C14H10N2O2S

M.W.:
270.31

Type:
Small molecule

AlogP:
3.45

Polar Surface Area:
66.24

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA591007

Name:
5-((6-bromobenzo[d][1,3]dioxol-5-yl)methylene)-2-p-tolylthiazol-4(5H)-one

Mol. Formula:
C18H12BrNO3S

M.W.:
402.27

Type:
Small molecule

AlogP:
4.55

Polar Surface Area:
47.89

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA591006

Name:
5-((3-methylthiophen-2-yl)methylene)-3-((tetrahydrofuran-2-yl)methyl)-2-thiShow More⌵

Mol. Formula:
C14H15NO2S3

M.W.:
325.48

25 activity values

19 unique targets

Type:
Small molecule

AlogP:
3.44

Polar Surface Area:
29.54

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA602538

Name:
5-((3-methylthiophen-2-yl)methylene)-3-(1-phenylethyl)-2-thioxothiazolidin-Show More⌵

Mol. Formula:
C17H15NOS3

M.W.:
345.51

Type:
Small molecule

AlogP:
5.02

Polar Surface Area:
20.31

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA591005

Name:
3-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-5-[1-(1-phenyl-3-thiophenShow More⌵

Mol. Formula:
C21H17N3O3S4

M.W.:
487.65

Type:
Small molecule

AlogP:
3.99

Polar Surface Area:
72.27

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA592184

Name:
N-(5-((5-bromofuran-2-yl)methylene)-4-oxo-2-thioxothiazolidin-3-yl)acetamidShow More⌵

Mol. Formula:
C10H7BrN2O3S2

M.W.:
347.22

58 activity values

40 unique targets

Type:
Small molecule

AlogP:
2.29

Polar Surface Area:
62.55

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA592183

Name:
5-(5-(2-chlorobenzyl)-2-hydroxybenzylidene)-3-ethyl-2-thioxothiazolidin-4-oShow More⌵

Mol. Formula:
C19H16ClNO2S2

M.W.:
389.93

3 activity values

Type:
Small molecule

AlogP:
4.86

Polar Surface Area:
40.54

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA600074

Name:
5-((5-(2-bromo-4-nitrophenyl)furan-2-yl)methylene)-2-iminothiazolidin-4-one

Mol. Formula:
C14H8BrN3O4S

M.W.:
394.21

Type:
Small molecule

AlogP:
3.76

Polar Surface Area:
109.23

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA591498

Name:
5-(3-iodo-4-methoxybenzylidene)-2-thioxothiazolidin-4-one

Mol. Formula:
C11H8INO2S2

M.W.:
377.23

Type:
Small molecule

AlogP:
2.79

Polar Surface Area:
38.33

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA591497

Name:
ethyl 5-(4-(dimethylamino)benzylidene)-2-(4-methoxyphenylamino)-4-oxo-4,5-dShow More⌵

Mol. Formula:
C23H24N2O4S

M.W.:
424.52

Type:
Small molecule

AlogP:
4.30

Polar Surface Area:
67.87

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA600073

Name:
ethyl 5-(4-(dimethylamino)benzylidene)-2-(4-nitrophenylamino)-4-oxo-4,5-dihShow More⌵

Mol. Formula:
C22H21N3O5S

M.W.:
439.49

Type:
Small molecule

AlogP:
4.20

Polar Surface Area:
101.78

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA589075

Name:
N-((Z)-5-((5-(4-nitrophenyl)furan-2-yl)methylene)-4-oxothiazolidin-2-ylidenShow More⌵

Mol. Formula:
C16H11N3O5S

M.W.:
357.35

Type:
Small molecule

AlogP:
2.96

Polar Surface Area:
114.81

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA590996

Name:
3-allyl-5-(1-(4-methoxyphenylsulfonyl)-2-oxoindolin-3-ylidene)-2-thioxothiaShow More⌵

Mol. Formula:
C21H16N2O5S3

M.W.:
472.57

Type:
Small molecule

AlogP:
3.19

Polar Surface Area:
83.99

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA600847

Name:
5-(2-oxo-1-tosylindolin-3-ylidene)-2-thioxothiazolidin-4-one

Mol. Formula:
C18H12N2O4S3

M.W.:
416.51

9 activity values

7 unique targets

Type:
Small molecule

AlogP:
2.59

Polar Surface Area:
83.55

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA592444

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

Mol. Formula:
C16H11N3O5S2

M.W.:
389.41

Type:
Small molecule

AlogP:
3.11

Polar Surface Area:
105.69

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA602044

Name:
(Z)-N-(5-(4-Chlorobenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)acetamide

Mol. Formula:
C12H9ClN2O2S2

M.W.:
312.80

Type:
Small molecule

AlogP:
2.59

Polar Surface Area:
49.41

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA590040

Name:
(Z)-N-(5-(4-Methoxybenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)acetamide

Mol. Formula:
C13H12N2O3S2

M.W.:
308.38

Type:
Small molecule

AlogP:
1.95

Polar Surface Area:
58.64

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA589498

Name:
(Z)-N-(5-Benzylidene-4-oxo-2-thioxothiazolidin-3-yl)-acetamide

Mol. Formula:
C12H10N2O2S2

M.W.:
278.36

Type:
Small molecule

AlogP:
1.94

Polar Surface Area:
49.41

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA601740

Name:
(Z)-3-Ethyl-5-(quinolin-5-ylmethylene)-2-thioxothiazolidin-4-one

Mol. Formula:
C15H12N2OS2

M.W.:
300.41