Compounds

Type:
Small molecule

AlogP:
4.12

Polar Surface Area:
22.22

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA2287122

Name:
5-(4-bromophenylimino)-3,4-diethyl-1,3,4-thiadiazo
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Mol. Formula:
C12H14BrN3OS

M.W.:
328.24

Type:
Small molecule

AlogP:
2.75

Polar Surface Area:
39.29

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA2287121

Name:
5-(4-bromophenylimino)-3,4-dimethyl-1,3,4-thiadiaz
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Mol. Formula:
C10H10BrN3S2

M.W.:
316.25

Type:
Small molecule

AlogP:
3.15

Polar Surface Area:
22.22

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA2287120

Name:
5-(4-bromophenylimino)-3,4-dimethyl-1,3,4-thiadiaz
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Mol. Formula:
C10H10BrN3OS

M.W.:
300.18

Type:
Small molecule

AlogP:
1.78

Polar Surface Area:
39.29

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA2287119

Name:
4-(4-bromophenyl)-1,2-dipropyl-5-thioxo-1,2,4-tria
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Mol. Formula:
C14H18BrN3OS

M.W.:
356.29

Type:
Small molecule

AlogP:
3.75

Polar Surface Area:
31.86

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA2287118

Name:
4-(4-bromophenyl)-1,2-diethyl-1,2,4-triazolidine-3
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Mol. Formula:
C12H14BrN3S2

M.W.:
344.30

Type:
Small molecule

AlogP:
4.34

Polar Surface Area:
14.79

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA2287117

Name:
4-(4-bromophenyl)-1,2-diethyl-5-thioxo-1,2,4-triaz
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Mol. Formula:
C12H14BrN3OS

M.W.:
328.24

Type:
Small molecule

AlogP:
2.97

Polar Surface Area:
31.86

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA2287116

Name:
4-(4-bromophenyl)-1,2-diethyl-1,2,4-triazolidine-3
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Mol. Formula:
C12H14BrN3O2

M.W.:
312.17

Type:
Small molecule

AlogP:
1.60

Polar Surface Area:
48.93

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA2287115

Name:
4-(4-bromophenyl)-1,2-dimethyl-1,2,4-triazolidine-
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Mol. Formula:
C10H10BrN3S2

M.W.:
316.25

Type:
Small molecule

AlogP:
3.38

Polar Surface Area:
14.79

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA2287114

Name:
4-(4-bromophenyl)-1,2-dimethyl-5-thioxo-1,2,4-tria
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Mol. Formula:
C10H10BrN3OS

M.W.:
300.18

Type:
Small molecule

AlogP:
2.01

Polar Surface Area:
31.86

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA2287113

Name:
4-(4-bromophenyl)-1,2-dimethyl-1,2,4-triazolidine-
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Mol. Formula:
C10H10BrN3O2

M.W.:
284.11

Type:
Small molecule

AlogP:
0.64

Polar Surface Area:
48.93

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA2287112

Name:
4-(4-bromophenyl)-5-thioxo-1,2,4-triazolidin-3-one

Mol. Formula:
C8H6BrN3OS

M.W.:
272.13

Type:
Small molecule

AlogP:
1.99

Polar Surface Area:
53.58

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.78

DETAILS

ALA2286884

Name:
3-chloro-2-(4-chloro-2-fluoro-5-(prop-2-ynyloxy)ph
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Mol. Formula:
C16H13Cl2FN2O

M.W.:
339.20

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.21

Polar Surface Area:
27.05

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA2272864

Name:
2-(4-chlorophenyl)-4,5,6,7-tetrahydrobenzo[d]isoth
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Mol. Formula:
C13H12ClNOS

M.W.:
265.76

5 activity values

Type:
Small molecule

AlogP:
3.43

Polar Surface Area:
22.00

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA2268938

Name:
3-(4-chlorophenylimino)tetrahydro-[1,3,4]thiadiazo
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Mol. Formula:
C12H12ClN3S2

M.W.:
297.84

Type:
Small molecule

AlogP:
3.76

Polar Surface Area:
22.22

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA2268937

Name:
3-(phenylimino)tetrahydro-[1,3,4]thiadiazolo[3,4-a
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Mol. Formula:
C12H13N3S2

M.W.:
263.39

Type:
Small molecule

AlogP:
3.11

Polar Surface Area:
22.22

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA2268936

Name:
2-(4-(4-chlorobenzyloxy)phenyl)tetrahydro-1H-[1,2,
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Mol. Formula:
C19H18ClN3OS2

M.W.:
403.96

Type:
Small molecule

AlogP:
5.57

Polar Surface Area:
24.02

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA2268935

Name:
2-(4-bromophenyl)tetrahydro-1H-[1,2,4]triazolo[1,2
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Cas Number:
58744-97-1

Mol. Formula:
C12H12BrN3S2

M.W.:
342.29

12 activity values

Type:
Small molecule

AlogP:
4.10

Polar Surface Area:
14.79

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA2268934

Name:
2-(4-chlorophenyl)tetrahydro-1H-[1,2,4]triazolo[1,
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Cas Number:
58744-94-8

Mol. Formula:
C12H12ClN3S2

M.W.:
297.84

Type:
Small molecule

AlogP:
3.99

Polar Surface Area:
14.79

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA2268933

Name:
2-phenyltetrahydro-1H-[1,2,4]triazolo[1,2-a]pyrida
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Cas Number:
61653-54-1

Mol. Formula:
C12H13N3S2

M.W.:
263.39