Compounds

ALA5267484

Name:
5-(1,3-dithiepan-2-yl)-2-phenylbenzofuran

Mol. Formula:
C19H18OS2

M.W.:
326.49

Type:
---

AlogP:
6.36

Polar Surface Area:
13.14

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA5282547

Name:
4-(6-(1,3-dithian-2-yl)chroman-2-yl)pyridine

Mol. Formula:
C18H19NOS2

M.W.:
329.49

Type:
---

AlogP:
5.02

Polar Surface Area:
22.12

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA5282501

Name:
2,2'-(((2-phenyl-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)methylene)bis(sulfanedShow More⌵

Mol. Formula:
C19H22O4S2

M.W.:
378.52

Type:
---

AlogP:
3.65

Polar Surface Area:
58.92

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA5280907

Name:
2,2'-(((2-(pyridin-3-yl)chroman-6-yl)methylene)bis(sulfanediyl))bis(ethan-1Show More⌵

Mol. Formula:
C19H23NO3S2

M.W.:
377.53

Type:
---

AlogP:
3.60

Polar Surface Area:
62.58

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA5280048

Name:
6-(1,3-dithian-2-yl)-2-(3-methoxyphenyl)chromane

Mol. Formula:
C20H22O2S2

M.W.:
358.53

Type:
---

AlogP:
5.63

Polar Surface Area:
18.46

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA5279327

Name:
6-(1,3-dithiepan-2-yl)-2-phenyl-2,3-dihydrobenzo[b][1,4]dioxine

Mol. Formula:
C19H20O2S2

M.W.:
344.50

Type:
---

AlogP:
5.46

Polar Surface Area:
18.46

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA5274324

Name:
dibenzyl ((((2-phenylchroman-6-yl)methylene)bis(sulfanediyl))bis(ethane-2,1Show More⌵

Mol. Formula:
C36H38N2O5S2

M.W.:
642.84

Type:
---

AlogP:
8.07

Polar Surface Area:
85.89

HBA:
7

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA5274239

Name:
2-(2-phenylchroman-6-yl)thiazolidine

Mol. Formula:
C18H19NOS

M.W.:
297.42

Type:
---

AlogP:
4.09

Polar Surface Area:
21.26

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.90

DETAILS

ALA5273078

Name:
6-(1,3-dithian-2-yl)-2-phenyl-2,3-dihydrobenzo[b][1,4]dioxine

Mol. Formula:
C18H18O2S2

M.W.:
330.47

Type:
---

AlogP:
5.07

Polar Surface Area:
18.46

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA5291382

Name:
6-(1,3-dithian-2-yl)-2-(furan-2-yl)chromane

Mol. Formula:
C17H18O2S2

M.W.:
318.46

Type:
---

AlogP:
5.21

Polar Surface Area:
22.37

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA5290755

Name:
2,2'-(((2-(furan-2-yl)chroman-6-yl)methylene)bis(sulfanediyl))bis(ethan-1-oShow More⌵

Mol. Formula:
C18H22O4S2

M.W.:
366.50

Type:
---

AlogP:
3.80

Polar Surface Area:
62.83

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA5290410

Name:
3,3'-(((2-phenylchroman-6-yl)methylene)bis(sulfanediyl))dipropionic acid

Mol. Formula:
C22H24O5S2

M.W.:
432.56

Type:
---

AlogP:
5.17

Polar Surface Area:
83.83

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA5290229

Name:
5-(1,3-dithian-2-yl)-2-phenylbenzofuran

Mol. Formula:
C18H16OS2

M.W.:
312.46

Type:
---

AlogP:
5.97

Polar Surface Area:
13.14

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA5288818

Name:
7-(2-phenylchroman-6-yl)-3,11-dioxa-6,8-dithiatridecane-1,13-diol

Mol. Formula:
C24H32O5S2

M.W.:
464.65

Type:
---

AlogP:
4.24

Polar Surface Area:
68.15

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA5286414

Name:
(2s,5s)-2-(2-phenylchroman-6-yl)-1,3-dithian-5-ol

Mol. Formula:
C19H20O2S2

M.W.:
344.50

Type:
---

AlogP:
4.59

Polar Surface Area:
29.46

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA5272663

Name:
(2r,5r)-2-(2-phenylchroman-6-yl)-1,3-dithian-5-ol

Mol. Formula:
C19H20O2S2

M.W.:
344.50

Type:
---

AlogP:
4.59

Polar Surface Area:
29.46

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA5271253

Name:
2-(1-Methyl-5-nitro-1H-imidazol-2-yl)-5-((3,4,5-trimethoxybenzyl)thio)-1,3,Show More⌵

Mol. Formula:
C16H17N5O5S2

M.W.:
423.48

Type:
---

AlogP:
3.16

Polar Surface Area:
114.43

HBA:
11

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA5283598

Name:
3-(6-(1,3-dithian-2-yl)chroman-2-yl)pyridine

Mol. Formula:
C18H19NOS2

M.W.:
329.49

Type:
---

AlogP:
5.02

Polar Surface Area:
22.12

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA5283223

Name:
6-(1,3-dithiepan-2-yl)-2-(4-methoxyphenyl)chromane

Mol. Formula:
C21H24O2S2

M.W.:
372.56

Type:
---

AlogP:
6.02

Polar Surface Area:
18.46

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA5196719

Name:
(+/-)-(3aR,3bS,11bR)-10-(trifluoromethyl)-1-(4-(trifluoromethyl)phenyl)-2,3Show More⌵

Mol. Formula:
C22H20F6N2

M.W.:
426.40

1 activity values

1 unique targets

Type:
---

AlogP:
6.27

Polar Surface Area:
6.48

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.50

DETAILS