Compounds

ALA3980007

Name:
6,7-dihydro-2-(4-cyclohexylphenyl)-1,4-dithiepin-1
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Mol. Formula:
C17H22O4S2

M.W.:
354.49

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.27

Polar Surface Area:
68.28

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA3979946

Name:
6,7-dihydro-2-(3-methoxyphenyl)-1,4-dithiepin-1,1,
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Mol. Formula:
C12H14O5S2

M.W.:
302.37

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.23

Polar Surface Area:
77.51

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA3973948

Name:
6,7-dihydro-2-(2-thienyl)-1,4-dithiepin-1,1,4,4-te
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Mol. Formula:
C9H10O4S3

M.W.:
278.38

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.28

Polar Surface Area:
68.28

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA3972601

Name:
6,7-dihydro-2-(3-trifluoromethoxyphenyl)-1,4-dithi
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Mol. Formula:
C12H11F3O5S2

M.W.:
356.34

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.12

Polar Surface Area:
77.51

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA3977579

Name:
6,7-dihydro-2-(3-chlorophenyl)-1,4-dithiepin-1,1,4
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Mol. Formula:
C11H11ClO4S2

M.W.:
306.79

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.87

Polar Surface Area:
68.28

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA3976401

Name:
6,7-dihydro-2-(3-thienyl)-1,4-dithiepin-1,1,4,4-te
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Mol. Formula:
C9H10O4S3

M.W.:
278.38

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.28

Polar Surface Area:
68.28

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA3966583

Name:
5,6-dihydro-2-(1-amino-2-phenylethyl)-1,4-dithiin-
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Mol. Formula:
C12H15NO4S2

M.W.:
301.39

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.24

Polar Surface Area:
94.30

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA3961540

Name:
5,6-dihydro-2-(1-[[4-n-butoxy]benzamido]-2-phenyle
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Mol. Formula:
C23H27NO6S2

M.W.:
477.60

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.89

Polar Surface Area:
106.61

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA3958445

Name:
6,7-dihydro-2-(4-phenoxyphenyl)-1,4-dithiepin-1,1,
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Mol. Formula:
C17H16O5S2

M.W.:
364.44

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.01

Polar Surface Area:
77.51

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA3956728

Name:
5-(4-bromophenyl)-2,3-dihydro-1,4-dithiine 1,1,4,4
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Mol. Formula:
C10H9BrO4S2

M.W.:
337.22

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.59

Polar Surface Area:
68.28

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA3955804

Name:
6,7-dihydro-2-(2-methylphenyl)-1,4-dithiepin-1,1,4
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Mol. Formula:
C12H14O4S2

M.W.:
286.37

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.53

Polar Surface Area:
68.28

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA3955764

Name:
6,7-dihydro-2-(1-naphthyl)-1,4-dithiepin-1,1,4,4-t
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Mol. Formula:
C15H14O4S2

M.W.:
322.41

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.37

Polar Surface Area:
68.28

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA3953131

Name:
6,7-dihydro-2-(4-[(propylamino)carbonyl]phenyl)-1,
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Mol. Formula:
C15H19NO5S2

M.W.:
357.45

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.36

Polar Surface Area:
97.38

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA3944461

Name:
6,7-dihydro-2-(4-fluorophenyl)-1,4-dithiepin-1,1,4
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Mol. Formula:
C11H11FO4S2

M.W.:
290.34

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.36

Polar Surface Area:
68.28

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA3943955

Name:
6,7-dihydro-2-(4-ethylphenyl)-1,4-dithiepin-1,1,4,
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Mol. Formula:
C13H16O4S2

M.W.:
300.40

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.78

Polar Surface Area:
68.28

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA3941767

Name:
6,7-dihydro-2-(4-bromophenyl)-1,4-dithiepin-1,1,4,
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Mol. Formula:
C11H11BrO4S2

M.W.:
351.24

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.98

Polar Surface Area:
68.28

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA3941717

Name:
6,7-dihydro-2-(3-[phenyloxycarbonyl]phenyl)-1,4-di
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Mol. Formula:
C18H16O6S2

M.W.:
392.45

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.44

Polar Surface Area:
94.58

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA3941261

Name:
6,7-dihydro-2-(3-iodophenyl)-1,4-dithiepin-1,1,4,4
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Mol. Formula:
C11H11IO4S2

M.W.:
398.24

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.82

Polar Surface Area:
68.28

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA3939021

Name:
6,7-dihydro-2-(2-methoxyphenyl)-1,4-dithiepin-1,1,
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Mol. Formula:
C12H14O5S2

M.W.:
302.37

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.23

Polar Surface Area:
77.51

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA3934499

Name:
6,7-dihydro-2-(3-bromophenyl)-1,4-dithiepin-1,1,4,
Show More⌵

Mol. Formula:
C11H11BrO4S2

M.W.:
351.24

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.98

Polar Surface Area:
68.28

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.78

DETAILS