Compounds

Type:
Unknown

AlogP:
1.74

Polar Surface Area:
125.97

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA4515734

Name:
7-((4-fluorophenoxy)methyl)-3-((1R,2S)-2-(hydroxym
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Mol. Formula:
C18H17FN2O3S

M.W.:
360.41

1 activity values

Type:
Unknown

AlogP:
2.88

Polar Surface Area:
63.83

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA4583809

Name:
2-{[Ethyl-(4-fluoro-phenyl)-amino]-methyl}-7,8-dih
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Cas Number:
1698901-76-6

Mol. Formula:
C18H18FN3OS

M.W.:
343.43

1 activity values

Type:
Unknown

AlogP:
3.41

Polar Surface Area:
37.61

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA5077022

Name:
TP_050n

Mol. Formula:
C16H15ClF2N6O

M.W.:
380.79

82 activity values

60 unique targets

Type:
Unknown

AlogP:
3.11

Polar Surface Area:
80.91

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA4450420

Name:
3-chloro-4-fluoro-N-((5-(2-((2-methylthiazol-5-yl)
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Mol. Formula:
C17H16ClFN6O3S2

M.W.:
470.94

2 activity values

Type:
Unknown

AlogP:
1.95

Polar Surface Area:
125.97

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA4447266

Name:
4-(3-(6-bromo-2-oxo-4-phenyl-1,2-dihydroquinolin-3
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Mol. Formula:
C28H21Br2N3O4

M.W.:
623.30

4 activity values

4 unique targets

Type:
Unknown

AlogP:
6.26

Polar Surface Area:
102.83

HBA:
4

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA422139

Name:
4-Benzyl-1-[2-(5-methyl-[1,3,4]thiadiazol-2-ylsulf
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Mol. Formula:
C17H23N3S2

M.W.:
333.53

Type:
Small molecule

AlogP:
3.89

Polar Surface Area:
29.02

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA147355

Name:
4-Benzyl-1-[2-(1H-imidazol-2-ylsulfanyl)-ethyl]-pi
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Mol. Formula:
C17H23N3S

M.W.:
301.46

Type:
Small molecule

AlogP:
3.46

Polar Surface Area:
31.92

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA151389

Name:
5-[3-(4-Benzyl-piperidin-1-yl)-propylsulfanyl]-1H-
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Mol. Formula:
C17H25N5S

M.W.:
331.49

Type:
Small molecule

AlogP:
2.82

Polar Surface Area:
70.83

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA151339

Name:
4-Benzyl-1-[3-(1H-imidazol-2-ylsulfanyl)-propyl]-p
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Mol. Formula:
C18H25N3S

M.W.:
315.49

Type:
Small molecule

AlogP:
3.85

Polar Surface Area:
31.92

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA151428

Name:
4-Benzyl-1-[3-(2H-[1,2,4]triazol-3-ylsulfanyl)-pro
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Mol. Formula:
C17H24N4S

M.W.:
316.47

Type:
Small molecule

AlogP:
3.24

Polar Surface Area:
44.81

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA358601

Name:
4-Benzyl-1-[3-(5-methyl-2H-[1,2,4]triazol-3-ylsulf
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Mol. Formula:
C18H26N4S

M.W.:
330.50

Type:
Small molecule

AlogP:
3.55

Polar Surface Area:
44.81

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA150403

Name:
5-[3-(4-Benzyl-piperidin-1-yl)-propylsulfanyl]-[1,
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Mol. Formula:
C17H24N4S2

M.W.:
348.54

Type:
Small molecule

AlogP:
3.56

Polar Surface Area:
55.04

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA347753

Name:
4-Benzyl-1-[2-(2H-[1,2,4]triazol-3-ylsulfanyl)-eth
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Mol. Formula:
C16H22N4S

M.W.:
302.45

Type:
Small molecule

AlogP:
2.85

Polar Surface Area:
44.81

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA146764

Name:
4-Benzyl-1-[2-(5-methyl-2H-[1,2,4]triazol-3-ylsulf
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Mol. Formula:
C17H24N4S

M.W.:
316.47

Type:
Small molecule

AlogP:
3.16

Polar Surface Area:
44.81

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA358256

Name:
5-[2-(4-Benzyl-piperidin-1-yl)-ethylsulfanyl]-[1,3
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Mol. Formula:
C16H22N4S2

M.W.:
334.51

Type:
Small molecule

AlogP:
3.17

Polar Surface Area:
55.04

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA150640

Name:
2-[3-(4-Benzyl-piperidin-1-yl)-propylsulfanyl]-3H-
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Mol. Formula:
C21H26N4S

M.W.:
366.53

Type:
Small molecule

AlogP:
4.35

Polar Surface Area:
44.81

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA151901

Name:
5-[2-(4-Benzyl-piperidin-1-yl)-ethylsulfanyl]-1H-[
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Mol. Formula:
C16H23N5S

M.W.:
317.46

Type:
Small molecule

AlogP:
2.43

Polar Surface Area:
70.83

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA147201

Name:
4-Benzyl-1-[3-(5-methyl-[1,3,4]thiadiazol-2-ylsulf
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Mol. Formula:
C18H25N3S2

M.W.:
347.55

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.28

Polar Surface Area:
29.02

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA147200

Name:
2-[3-(4-Benzyl-piperidin-1-yl)-propylsulfanyl]-5-n
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Mol. Formula:
C22H26N4O2S

M.W.:
410.54