Compounds

Type:
Small molecule

AlogP:
2.23

Polar Surface Area:
93.22

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA121472

Name:
N-(benzoyloxy)-N-cyanobenzamide

Mol. Formula:
C15H10N2O3

M.W.:
266.26

Type:
Small molecule

AlogP:
2.38

Polar Surface Area:
70.40

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

N-Acetyl-N-acetoxy-4-chlorobenzenesulfonamide

Name:
N-Acetoxy-N-acetyl-4-chloro-benzenesulfonamide

Mol. Formula:
C10H10ClNO5S

M.W.:
291.71

10 activity values

9 unique targets

Type:
Small molecule

AlogP:
1.36

Polar Surface Area:
80.75

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA122664

Name:
tert-butyl benzoyloxy(phenylsulfonyl)carbamate

Mol. Formula:
C18H19NO6S

M.W.:
377.42

Type:
Small molecule

AlogP:
3.38

Polar Surface Area:
89.98

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA330838

Name:
tert-butyl acetyloxy(phenylsulfonyl)carbamate

Mol. Formula:
C13H17NO6S

M.W.:
315.35

Type:
Small molecule

AlogP:
2.09

Polar Surface Area:
89.98

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA95922

Name:
N-Acetoxy-N-acetyl-methanesulfonamide

Mol. Formula:
C5H9NO5S

M.W.:
195.20

Type:
Small molecule

AlogP:
-0.73

Polar Surface Area:
80.75

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA319073

Name:
2,2,2-Trifluoro-N-hydroxy-N-phenyl-acetamide

Mol. Formula:
C8H6F3NO2

M.W.:
205.14

Type:
Small molecule

AlogP:
1.97

Polar Surface Area:
40.54

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.56

DETAILS

ALA98942

Name:
N-[(ethoxycarbonyl)oxy]-N-phenylbenzenesulfonamide

Mol. Formula:
C15H15NO5S

M.W.:
321.35

Type:
Small molecule

AlogP:
2.97

Polar Surface Area:
72.91

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA420451

Name:
N-Hydroxy-N-phenyl-benzenesulfonamide

Mol. Formula:
C12H11NO3S

M.W.:
249.29

Type:
Small molecule

AlogP:
2.27

Polar Surface Area:
57.61

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.85

DETAILS

ALA101776

Name:
methyl (methoxycarbonyl)oxy(methylsulfonyl)carbamate

Mol. Formula:
C5H9NO7S

M.W.:
227.19

Type:
Small molecule

AlogP:
-0.29

Polar Surface Area:
99.21

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

Nitrosobenzene

Name:
Nitroso-benzene

Mol. Formula:
C6H5NO

M.W.:
107.11

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
2.08

Polar Surface Area:
29.43

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.50

DETAILS

ALA318140

Name:
methyl methoxy(methylsulfonyl)carbamate

Mol. Formula:
C4H9NO5S

M.W.:
183.19

Type:
Small molecule

AlogP:
-0.42

Polar Surface Area:
72.91

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA97966

Name:
N-Methoxy-N-phenyl-benzenesulfonamide

Mol. Formula:
C13H13NO3S

M.W.:
263.32

Type:
Small molecule

AlogP:
2.44

Polar Surface Area:
46.61

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA98696

Name:
N-[(methoxycarbonyl)oxy]-N-phenylbenzenesulfonamide

Mol. Formula:
C14H13NO5S

M.W.:
307.33

Type:
Small molecule

AlogP:
2.58

Polar Surface Area:
72.91

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

n-Hydroxymethanesulfonamide

Name:
N-Hydroxy-methanesulfonamide

Mol. Formula:
CH5NO3S

M.W.:
111.12

9 activity values

9 unique targets

Type:
Small molecule

AlogP:
-1.08

Polar Surface Area:
66.40

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA99229

Name:
N-Acetoxy-N-phenyl-benzenesulfonamide

Mol. Formula:
C14H13NO4S

M.W.:
291.33

Type:
Small molecule

AlogP:
2.36

Polar Surface Area:
63.68

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA99050

Name:
ethyl (ethoxycarbonyl)oxy(methylsulfonyl)carbamate

Mol. Formula:
C7H13NO7S

M.W.:
255.25

Type:
Small molecule

AlogP:
0.49

Polar Surface Area:
99.21

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA293758

Name:
2-Allyl-isothiourea

Mol. Formula:
C4H8N2S

M.W.:
116.19

Type:
Small molecule

AlogP:
0.80

Polar Surface Area:
49.87

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.32

DETAILS

ALA301607

Name:
2-Butyl-isothiourea

Mol. Formula:
C5H12N2S

M.W.:
132.23

Type:
Small molecule

AlogP:
1.41

Polar Surface Area:
49.87

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.35

DETAILS

ALA52410

Name:
2-Isobutyl-isothiourea

Mol. Formula:
C5H12N2S

M.W.:
132.23