Compounds

Type:
Small molecule

AlogP:
3.05

Polar Surface Area:
144.86

HBA:
9

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA2367683

Name:
8,10-Dibromo-4-hydroxy-9-methoxy-1,6-dioxa-2-aza-s
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Mol. Formula:
C20H21Br4N3O6

M.W.:
719.02

Type:
Small molecule

AlogP:
3.56

Polar Surface Area:
124.63

HBA:
8

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA238991

Name:
tert-butyl 1-((2R,3R,4R,5S,6R)-2-(cyclohexylthio)-
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Mol. Formula:
C27H42N2O7S

M.W.:
538.71

2 activity values

Type:
Small molecule

AlogP:
2.07

Polar Surface Area:
137.35

HBA:
9

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA231889

Name:
3-chloro-N-((2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydr
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Mol. Formula:
C21H32ClNO12S2

M.W.:
590.07

Type:
Small molecule

AlogP:
-2.25

Polar Surface Area:
223.31

HBA:
13

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA233916

Name:
1-(3,5-dichlorophenyl)-N-((2S,3R,4R,5S,6R)-4,5-dih
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Mol. Formula:
C26H35Cl2N3O10

M.W.:
620.48

Type:
Small molecule

AlogP:
-0.71

Polar Surface Area:
206.99

HBA:
12

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA393566

Name:
3-(2-chloro-6-fluorophenyl)-N-((2S,3R,4R,5S,6R)-4,
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Mol. Formula:
C24H30ClFN2O11

M.W.:
576.96

Type:
Small molecule

AlogP:
-1.40

Polar Surface Area:
215.20

HBA:
12

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA232506

Name:
2-(4-chlorophenylthio)-N-((2S,3R,4R,5S,6R)-4,5-dih
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Mol. Formula:
C25H31ClN2O10S

M.W.:
587.05

Type:
Small molecule

AlogP:
-0.95

Polar Surface Area:
202.06

HBA:
12

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA232305

Name:
N-((2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl
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Mol. Formula:
C22H34N2O10S

M.W.:
518.59

Type:
Small molecule

AlogP:
-2.25

Polar Surface Area:
202.06

HBA:
12

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA232304

Name:
N-((2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl
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Mol. Formula:
C22H29NO10S

M.W.:
499.54

Type:
Small molecule

AlogP:
-1.94

Polar Surface Area:
189.17

HBA:
11

HBD:
8

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA232091

Name:
N-((2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl
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Mol. Formula:
C24H31NO10

M.W.:
493.51

Type:
Small molecule

AlogP:
-2.00

Polar Surface Area:
189.17

HBA:
10

HBD:
8

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA399182

Name:
N-((2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl
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Mol. Formula:
C21H28F3NO10

M.W.:
511.45

Type:
Small molecule

AlogP:
-2.13

Polar Surface Area:
189.17

HBA:
10

HBD:
8

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA232697

Name:
N-((2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl
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Mol. Formula:
C20H28N2O12

M.W.:
488.45

Type:
Small molecule

AlogP:
-3.24

Polar Surface Area:
232.31

HBA:
12

HBD:
8

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA232696

Name:
N-((2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl
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Mol. Formula:
C22H34N2O10

M.W.:
486.52

Type:
Small molecule

AlogP:
-3.09

Polar Surface Area:
192.41

HBA:
11

HBD:
8

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA393367

Name:
N-((2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl
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Mol. Formula:
C19H28N2O10

M.W.:
444.44

Type:
Small molecule

AlogP:
-3.76

Polar Surface Area:
202.06

HBA:
11

HBD:
8

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA393366

Name:
N-((2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl
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Mol. Formula:
C17H29NO10

M.W.:
407.42

Type:
Small molecule

AlogP:
-4.06

Polar Surface Area:
189.17

HBA:
10

HBD:
8

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA399622

Name:
N-((2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl
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Mol. Formula:
C18H27NO10S

M.W.:
449.48

Type:
Small molecule

AlogP:
-3.09

Polar Surface Area:
189.17

HBA:
11

HBD:
8

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA427668

Name:
N-((2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl
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Mol. Formula:
C18H27NO11

M.W.:
433.41

Type:
Small molecule

AlogP:
-3.56

Polar Surface Area:
202.31

HBA:
11

HBD:
8

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA371412

Name:
3-(3-Bromo-phenyl)-N-[2-(4-fluoro-phenyldisulfanyl
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Mol. Formula:
C17H16BrFN2O2S2

M.W.:
443.36

4 activity values

Type:
Small molecule

AlogP:
4.52

Polar Surface Area:
61.69

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA194921

Name:
3-(3,5-Difluoro-phenyl)-N-[2-(4-fluoro-phenyldisul
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Mol. Formula:
C17H15F3N2O2S2

M.W.:
400.45

4 activity values

Type:
Small molecule

AlogP:
4.03

Polar Surface Area:
61.69

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA194868

Name:
N-[2-(4-Amino-phenyldisulfanyl)-ethyl]-3-(3-bromo-
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Mol. Formula:
C17H18BrN3O2S2

M.W.:
440.39

4 activity values