Compounds

Type:
Small molecule

AlogP:
-1.52

Polar Surface Area:
122.46

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4106650

Name:
US8772490, H

Mol. Formula:
C7H10N3NaO5S

M.W.:
271.23

Type:
Small molecule

AlogP:
-1.46

Polar Surface Area:
121.01

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

Avibactam sodium

Name:
AVIBACTAM SODIUM

Mol. Formula:
C7H10N3NaO6S

M.W.:
287.23

259 activity values

11 unique targets

Type:
Small molecule

AlogP:
-1.53

Polar Surface Area:
130.24

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA2079714

Name:
2-(1H-4-imidazolyl)-1-[2-oxo-(2aS,5aR)-perhydroazeto[3,2-b]pyrrol-3-yl]-1-eShow More⌵

Mol. Formula:
C13H13N4NaO6S

M.W.:
376.33

11 activity values

4 unique targets

Type:
Small molecule

AlogP:
-2.66

Polar Surface Area:
144.79

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA1800878

Name:
(1S,5R)-2-(3-(methylamino)propylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]hepShow More⌵

Mol. Formula:
C10H18N4O5S

M.W.:
306.34

Type:
Small molecule

AlogP:
-1.61

Polar Surface Area:
119.05

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA1800877

Name:
(1S,5R)-2-(5-(dimethylamino)pentylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]hShow More⌵

Mol. Formula:
C13H24N4O5S

M.W.:
348.43

Type:
Small molecule

AlogP:
-0.48

Polar Surface Area:
110.26

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA1800876

Name:
(1S,5R)-2-(4-(dimethylamino)butylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heShow More⌵

Mol. Formula:
C12H22N4O5S

M.W.:
334.40

Type:
Small molecule

AlogP:
-0.87

Polar Surface Area:
110.26

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA1800875

Name:
(1S,5R)-2-(3-(dimethylamino)propylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]hShow More⌵

Mol. Formula:
C11H20N4O5S

M.W.:
320.37

Type:
Small molecule

AlogP:
-1.26

Polar Surface Area:
110.26

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA1800874

Name:
(1S,5R)-2-(isopropylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfoShow More⌵

Mol. Formula:
C9H15N3O5S

M.W.:
277.30

Type:
Small molecule

AlogP:
-0.81

Polar Surface Area:
107.02

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA1800873

Name:
(1S,5R)-2-carbamoyl-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

Mol. Formula:
C6H9N3O5S

M.W.:
235.22

Type:
Small molecule

AlogP:
-1.85

Polar Surface Area:
121.01

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA1800872

Name:
(1S,5R)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

Mol. Formula:
C5H8N2O4S

M.W.:
192.20

Type:
Small molecule

AlogP:
-1.64

Polar Surface Area:
86.71

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA1800871

Name:
(1S,5R)-2-((4S)-1-(2-(dimethylamino)ethyl)azepanium-4-ylcarbamoyl)-7-oxo-2,Show More⌵

Mol. Formula:
C16H29N5O5S

M.W.:
403.51

Type:
Small molecule

AlogP:
-0.80

Polar Surface Area:
113.50

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA1800870

Name:
(1S,5R)-2-((4S)-1-(2-aminoethyl)azepanium-4-ylcarbamoyl)-7-oxo-2,6-diazabicShow More⌵

Mol. Formula:
C14H25N5O5S

M.W.:
375.45

Type:
Small molecule

AlogP:
-1.40

Polar Surface Area:
136.28

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA1800869

Name:
(1S,5R)-2-((4S)-1-(3-hydroxypropyl)azepanium-4-ylcarbamoyl)-7-oxo-2,6-diazaShow More⌵

Mol. Formula:
C15H26N4O6S

M.W.:
390.46

Type:
Small molecule

AlogP:
-0.98

Polar Surface Area:
130.49

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA1800868

Name:
(1S,5R)-2-((4S)-1-(2-hydroxyethyl)azepanium-4-ylcarbamoyl)-7-oxo-2,6-diazabShow More⌵

Mol. Formula:
C14H24N4O6S

M.W.:
376.44

Type:
Small molecule

AlogP:
-1.37

Polar Surface Area:
130.49

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA1800867

Name:
(1S,5R)-2-((S)-1,1-dimethylazepanium-4-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[Show More⌵

Mol. Formula:
C14H24N4O5S

M.W.:
360.44

Type:
Small molecule

AlogP:
-0.93

Polar Surface Area:
109.85

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA1800866

Name:
(1S,5R)-2-((4S)-1-methylazepanium-4-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2Show More⌵

Mol. Formula:
C13H22N4O5S

M.W.:
346.41

Type:
Small molecule

AlogP:
-0.73

Polar Surface Area:
110.26

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA1800183

Name:
(1S,5R)-2-(4-(methylamino)butylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptShow More⌵

Mol. Formula:
C11H20N4O5S

M.W.:
320.37

Type:
Small molecule

AlogP:
-1.22

Polar Surface Area:
119.05

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA1090329

Name:
2-(4-amino-N-methylphenylsulfonamido)acetic acid

Mol. Formula:
C9H12N2O4S

M.W.:
244.27

Type:
Small molecule

AlogP:
-0.03

Polar Surface Area:
100.70

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA1088806

Name:
1-(3,5-dichlorophenylsulfonyl)azetidine-2-carboxylic acid

Mol. Formula:
C10H9Cl2NO4S

M.W.:
310.16