Compounds

ALA2270933

Name:
Monosultap

Cas Number:
29547-00-0

Mol. Formula:
C5H12NNaO6S4

M.W.:
333.41

5 activity values

1 unique targets

Type:
Small molecule

AlogP:
-0.01

Polar Surface Area:
111.98

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA2268829

Name:
Ethyl N,N'-Sulfinyl-Bis[2-(4-Phenoxyphenoxy)Ethyl
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Cas Number:
115687-61-1

Mol. Formula:
C34H36N2O9S

M.W.:
648.73

8 activity values

3 unique targets

Type:
Small molecule

AlogP:
7.22

Polar Surface Area:
119.06

HBA:
9

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA2251910

Name:
5-[3-chloro-5-(4-trifluoromethylphenyl)thiophen-2-
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Mol. Formula:
C20H11ClF5N3S

M.W.:
455.84

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
6.83

Polar Surface Area:
30.71

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA2251909

Name:
5-[3-chloro-5-(4-ethoxyphenyl)thiophen-2-yl]-3-(2,
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Mol. Formula:
C21H16ClF2N3OS

M.W.:
431.90

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
6.21

Polar Surface Area:
39.94

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA2251908

Name:
5-(3-chloro-5-p-tolylthiophen-2-yl)-3-(2,6-difluor
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Mol. Formula:
C20H14ClF2N3S

M.W.:
401.87

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
6.12

Polar Surface Area:
30.71

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA2251907

Name:
5-[3-chloro-5-(4-trifluoromethoxyphenyl)thiophen-2
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Mol. Formula:
C20H11ClF5N3OS

M.W.:
471.84

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
6.71

Polar Surface Area:
39.94

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA2251906

Name:
3-(2-chloro-6-fluorophenyl)-5-[3,4-dimethyl-5-(4-t
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Mol. Formula:
C22H16ClF4N3OS

M.W.:
481.90

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
7.19

Polar Surface Area:
39.94

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA2251905

Name:
3-(2-chloro-6-fluorophenyl)-5-[5-(4-ethoxyphenyl)-
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Mol. Formula:
C23H21ClFN3OS

M.W.:
441.96

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
6.69

Polar Surface Area:
39.94

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA2251904

Name:
3-(2-chloro-6-fluorophenyl)-5-[5-(3-ethoxyphenyl)-
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Mol. Formula:
C22H19ClFN3OS

M.W.:
427.93

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
6.38

Polar Surface Area:
39.94

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA2251902

Name:
3-(2-chloro-6-fluorophenyl)-1-methyl-5-[3-methyl-5
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Mol. Formula:
C21H14ClF4N3S

M.W.:
451.88

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
7.00

Polar Surface Area:
30.71

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA2251901

Name:
3-(2-chloro-6-fluorophenyl)-5-[3-chloro-5-(4-methy
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Mol. Formula:
C20H14Cl2FN3S2

M.W.:
450.39

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
7.05

Polar Surface Area:
30.71

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA2251900

Name:
5-[5-(4-bromophenyl)-3-chlorothiophen-2-yl]-3-(2-c
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Mol. Formula:
C19H11BrCl2FN3S

M.W.:
483.19

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
7.09

Polar Surface Area:
30.71

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA2251899

Name:
5-[3-chloro-5-(4-ethoxyphenyl)thiophen-2-yl]-3-(2-
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Mol. Formula:
C21H16Cl2FN3OS

M.W.:
448.35

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
6.72

Polar Surface Area:
39.94

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA2251898

Name:
3-(2-chloro-6-fluorophenyl)-5-(3-chloro-5-p-tolylt
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Mol. Formula:
C20H14Cl2FN3S

M.W.:
418.32

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
6.63

Polar Surface Area:
30.71

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA2251897

Name:
3-(2-chloro-6-fluorophenyl)-5-[3-chloro-5-(4-trifl
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Mol. Formula:
C20H11Cl2F4N3S

M.W.:
472.29

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
7.34

Polar Surface Area:
30.71

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA2251893

Name:
5-(4-bromo-5-(4-(trifluoromethyl)phenyl)thiophen-2
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Mol. Formula:
C20H11BrClF4N3S

M.W.:
516.75

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
7.45

Polar Surface Area:
30.71

HBA:
4

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA2251892

Name:
3-(2,6-difluorophenyl)-1-methyl-5-(5-(4-(trifluoro
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Mol. Formula:
C20H12F5N3OS

M.W.:
437.39

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
6.05

Polar Surface Area:
39.94

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA2251891

Name:
5-(5-(2-chloro-4-(1,1-difluoroethyl)phenyl)thiophe
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Mol. Formula:
C21H14ClF4N3S

M.W.:
451.88

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
6.92

Polar Surface Area:
30.71

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA2251890

Name:
3-(2,6-difluorophenyl)-5-(5-(3,4-difluorophenyl)th
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Mol. Formula:
C19H11F4N3S

M.W.:
389.38

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
5.43

Polar Surface Area:
30.71

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA2251889

Name:
3-(2,6-difluorophenyl)-5-(5-(4-methoxyphenyl)thiop
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Mol. Formula:
C20H15F2N3OS

M.W.:
383.42

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
5.16

Polar Surface Area:
39.94

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.49

DETAILS