Compounds

Type:
Small molecule

AlogP:
4.62

Polar Surface Area:
58.56

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA497862

Name:
2-(5-Bromo-2-hydroxyphenyl)-4-methyl-6-trifluorome
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Mol. Formula:
C16H11BrF3NO2S

M.W.:
418.23

Type:
Small molecule

AlogP:
4.98

Polar Surface Area:
40.54

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA442643

Name:
2-(5-Chloro-2-methoxyphenyl)-6-trifluoromethyl-2H-
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Mol. Formula:
C16H11ClF3NO2S

M.W.:
373.78

Type:
Small molecule

AlogP:
5.15

Polar Surface Area:
38.33

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA497861

Name:
(2Z)-2-(5-Bromo-2-methoxybenzylidene)-6-trifluorom
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Mol. Formula:
C17H11BrF3NO2S

M.W.:
430.25

Type:
Small molecule

AlogP:
5.56

Polar Surface Area:
38.33

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA498702

Name:
erythro-2-[(5-Bromo-2-methoxyphenyl)hydroxymethyl]
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Mol. Formula:
C17H13BrF3NO3S

M.W.:
448.26

Type:
Small molecule

AlogP:
4.62

Polar Surface Area:
58.56

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA526824

Name:
2-(2-Methoxyphenyl)-6-trifluoromethyl-3,4-dihydro-
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Mol. Formula:
C16H14F3NOS

M.W.:
325.36

Type:
Small molecule

AlogP:
4.97

Polar Surface Area:
21.26

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA498518

Name:
2-(5-Bromo-2-methoxyphenyl)-6-trifluoromethyl-3,4-
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Mol. Formula:
C16H13BrF3NOS

M.W.:
404.25

Type:
Small molecule

AlogP:
5.74

Polar Surface Area:
21.26

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA498517

Name:
2-(5-Bromo-2-methoxyphenyl)-6-trifluoromethyl-2H-1
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Mol. Formula:
C16H11BrF3NOS2

M.W.:
434.30

Type:
Small molecule

AlogP:
6.06

Polar Surface Area:
21.26

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA498516

Name:
2-(5-Bromo-2-methoxyphenyl)-4-methyl-6-trifluorome
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Mol. Formula:
C17H13BrF3NO2S

M.W.:
432.26

3 activity values

Type:
Small molecule

AlogP:
5.29

Polar Surface Area:
29.54

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA507244

Name:
2-(5-Bromo-2-methoxyphenyl)-6-trifluoromethyl-2H-1
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Mol. Formula:
C16H11BrF3NO3S

M.W.:
434.23

Type:
Small molecule

AlogP:
4.28

Polar Surface Area:
61.39

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA525920

Name:
2-(3,5-Dibromo-2-methoxyphenyl)-6-trifluoromethyl-
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Mol. Formula:
C16H10Br2F3NO2S

M.W.:
497.13

Type:
Small molecule

AlogP:
6.02

Polar Surface Area:
38.33

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA454472

Name:
2-(5-Chloro-2-hydroxyphenyl)-6-trifluoromethyl-2H-
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Mol. Formula:
C15H9ClF3NO2S

M.W.:
359.76

Type:
Small molecule

AlogP:
4.85

Polar Surface Area:
49.33

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA496461

Name:
2-(5-Bromo-2-hydroxyphenyl)-6-trifluoromethyl-2H-1
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Mol. Formula:
C15H9BrF3NO2S

M.W.:
404.21

Type:
Small molecule

AlogP:
4.96

Polar Surface Area:
49.33

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA496460

Name:
2-(5-Bromo-2-methoxyphenyl)-6-trifluoromethyl-2H-1
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Mol. Formula:
C16H11BrF3NO2S

M.W.:
418.23

4 activity values

Type:
Small molecule

AlogP:
5.26

Polar Surface Area:
38.33

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA525555

Name:
2-(5-Bromo-2-methoxyphenyl)-2H-1,4-benzothiazin-3(
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Mol. Formula:
C15H12BrNO2S

M.W.:
350.24

Type:
Small molecule

AlogP:
4.24

Polar Surface Area:
38.33

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA498502

Name:
2-phenyl-6-(trifluoromethyl)-2H-benzo[b][1,4]thiaz
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Cas Number:
1493-55-6

Mol. Formula:
C15H10F3NOS

M.W.:
309.31

Type:
Small molecule

AlogP:
4.49

Polar Surface Area:
29.10

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA450728

Name:
2-phenyl-2H-benzo[b][1,4]thiazin-3(4H)-one

Cas Number:
38533-19-6

Mol. Formula:
C14H11NOS

M.W.:
241.32

8 activity values

7 unique targets

Type:
Small molecule

AlogP:
3.47

Polar Surface Area:
29.10

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA456274

Name:
1-(2-chlorobenzyl)-N-(2-hydroxy-5-methylphenyl)-1H
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Mol. Formula:
C17H15ClN4O2

M.W.:
342.79

Type:
Small molecule

AlogP:
3.25

Polar Surface Area:
80.04

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA456273

Name:
N-(5-chloro-2-hydroxyphenyl)-1-(2-methoxybenzyl)-1
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Mol. Formula:
C17H15ClN4O3

M.W.:
358.79

Type:
Small molecule

AlogP:
2.95

Polar Surface Area:
89.27

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA456061

Name:
N-(5-chloro-2-hydroxyphenyl)-1-(2-(trifluoromethyl
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Mol. Formula:
C17H12ClF3N4O2

M.W.:
396.76