Compounds

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4209255

Name:
((3-(1H-tetrazol-5-yl)-5-(trifluoromethyl)phenylsulfonyl)methanamido)methylShow More⌵

Mol. Formula:
C10H9BF3N5O5S

M.W.:
379.08

2 unique targets

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4206040

Name:
((3-chloro-5-(1H-tetrazol-5-yl)phenylsulfonyl)methanamido)methylboronic aciShow More⌵

Mol. Formula:
C9H9BClN5O5S

M.W.:
345.53

2 unique targets

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4204887

Name:
3-((boronomethylcarbamoylsulfonyl)methyl)benzoic acid

Mol. Formula:
C10H12BNO7S

M.W.:
301.08

1 activity values

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA482858

Name:
Cephalosporin C

Mol. Formula:
C16H21N3O8S

M.W.:
415.42

16 activity values

12 unique targets

Type:
Small molecule

AlogP:
-1.13

Polar Surface Area:
176.33

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA174970

Name:
Sodium salt (R)-1-eth-(E)-ylidene-2-oxo-1,2,5,6,7,8,8a,8b-octahydro-azeto[2Show More⌵

Mol. Formula:
C13H14NNaO3

M.W.:
255.25

3 activity values

Type:
Small molecule

AlogP:
1.69

Polar Surface Area:
57.61

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.55

DETAILS

ALA368418

Name:
Sodium salt (S)-1-eth-(E)-ylidene-2-oxo-1,2,5,6,7,8,8a,8b-octahydro-azeto[2Show More⌵

Mol. Formula:
C13H14NNaO3

M.W.:
255.25

5 activity values

Type:
Small molecule

AlogP:
1.69

Polar Surface Area:
57.61

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.55

DETAILS

ALA175015

Name:
Sodium salt (S)-2-eth-(E)-ylidene-1-oxo-2,2a,2b,3,5,6-hexahydro-1H-4-thia-7Show More⌵

Mol. Formula:
C12H12NNaO3S

M.W.:
273.29

5 activity values

Type:
Small molecule

AlogP:
1.25

Polar Surface Area:
57.61

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.56

DETAILS

ALA175096

Name:
Sodium salt (1S,8bS)-1-((R)-1-hydroxy-ethyl)-2-oxo-1,2,5,6,7,8,8a,8b-octahyShow More⌵

Mol. Formula:
C13H16NNaO4

M.W.:
273.26

1 activity values

Type:
Small molecule

AlogP:
0.74

Polar Surface Area:
77.84

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA367717

Name:
Sodium salt (1S,8bR)-1-((R)-1-hydroxy-ethyl)-2-oxo-1,2,5,6,7,8,8a,8b-octahyShow More⌵

Mol. Formula:
C13H16NNaO4

M.W.:
273.26

1 activity values

Type:
Small molecule

AlogP:
0.74

Polar Surface Area:
77.84

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA176949

Name:
Sodium salt (R)-2-eth-(E)-ylidene-1-oxo-2,2a,2b,3,5,6-hexahydro-1H-4-thia-7Show More⌵

Mol. Formula:
C12H12NNaO3S

M.W.:
273.29

3 activity values

Type:
Small molecule

AlogP:
1.25

Polar Surface Area:
57.61

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.56

DETAILS

ALA293384

Name:
(2S,3R,5R,6S)-3-(Benzothiazol-2-ylsulfanylmethyl)-6-bromo-3-methyl-7-oxo-4-Show More⌵

Mol. Formula:
C15H13BrN2O3S3

M.W.:
445.39

Type:
Small molecule

AlogP:
3.28

Polar Surface Area:
70.50

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA60215

Name:
(2S,3R,5R,6S)-3-(Benzothiazol-2-ylsulfanylmethyl)-6-fluoro-3-methyl-7-oxo-4Show More⌵

Mol. Formula:
C15H13FN2O3S3

M.W.:
384.48

Type:
Small molecule

AlogP:
2.85

Polar Surface Area:
70.50

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA292938

Name:
(2S,3R,5R,6S)-3-(Benzothiazol-2-ylsulfanylmethyl)-6-chloro-3-methyl-7-oxo-4Show More⌵

Mol. Formula:
C15H13ClN2O3S3

M.W.:
400.93

Type:
Small molecule

AlogP:
3.12

Polar Surface Area:
70.50

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA64868

Name:
(2S,3R,5R,6S)-6-Bromo-3-chloromethyl-3-methyl-4,4,7-trioxo-4lambda*6*-thia-Show More⌵

Mol. Formula:
C8H9BrClNO5S

M.W.:
346.59

Type:
Small molecule

AlogP:
-0.20

Polar Surface Area:
91.75

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA304479

Name:
(2S,3R,5R,6S)-6-Chloro-3-chloromethyl-3-methyl-4,4,7-trioxo-4lambda*6*-thiaShow More⌵

Mol. Formula:
C8H9Cl2NO5S

M.W.:
302.13

Type:
Small molecule

AlogP:
-0.36

Polar Surface Area:
91.75

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA64818

Name:
(2S,3R,5R,6S)-3-Chloromethyl-6-fluoro-3-methyl-4,4,7-trioxo-4lambda*6*-thiaShow More⌵

Mol. Formula:
C8H9ClFNO5S

M.W.:
285.68

Type:
Small molecule

AlogP:
-0.63

Polar Surface Area:
91.75

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA304004

Name:
(2S,3R,5R,6S)-3-Chloromethyl-6-fluoro-3-methyl-7-oxo-4-thia-1-aza-bicyclo[3Show More⌵

Mol. Formula:
C8H9ClFNO3S

M.W.:
253.68

Type:
Small molecule

AlogP:
0.69

Polar Surface Area:
57.61

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.58

DETAILS

ALA304855

Name:
(2S,5R,6S)-6-Chloro-3,3-dimethyl-4,4,7-trioxo-4lambda*6*-thia-1-aza-bicycloShow More⌵

Mol. Formula:
C8H10ClNO5S

M.W.:
267.69

Type:
Small molecule

AlogP:
-0.58

Polar Surface Area:
91.75

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA293223

Name:
(2S,3R,5R,6S)-6-Bromo-3-chloromethyl-3-methyl-7-oxo-4-thia-1-aza-bicyclo[3.Show More⌵

Mol. Formula:
C8H9BrClNO3S

M.W.:
314.59