Compounds

Type:
Unknown

AlogP:
-0.13

Polar Surface Area:
74.08

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA4583010

Name:
(3aR,5R,6R,7R,7aR)-7-Fluoro-5-(hydroxymethyl)-2-(propylamino)-5,6,7,7a-tetrShow More⌵

Mol. Formula:
C10H17FN2O3S

M.W.:
264.32

8 activity values

Type:
Unknown

AlogP:
-0.13

Polar Surface Area:
74.08

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA4578331

Name:
(3aR,5R,6S,7R,7aR)-2-(4-Fluoropiperidin-1-yl)-5-(hydroxymethyl)-5,6,7,7a-teShow More⌵

Mol. Formula:
C12H19FN2O4S

M.W.:
306.36

Type:
Unknown

AlogP:
-0.67

Polar Surface Area:
85.52

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA4576476

Name:
(3aR,5R,6R,7R,7aR)-2-(Dimethylamino)-7-fluoro-5-(hydroxymethyl)-5,6,7,7a-teShow More⌵

Mol. Formula:
C9H15FN2O3S

M.W.:
250.29

Type:
Unknown

AlogP:
-0.56

Polar Surface Area:
65.29

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA4564362

Name:
2-[2-[2-[(2-deoxy-2-acetamido-beta-D-glucopyranosyl)thio]ethylamino]ethyl]-Show More⌵

Mol. Formula:
C26H34N4O7S

M.W.:
546.65

4 activity values

Type:
Unknown

AlogP:
-0.23

Polar Surface Area:
151.67

HBA:
10

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA4564023

Name:
2-[3-[2-[(2-deoxy-2-acetamido-beta-D-glucopyranosyl)thio]ethylamino]propyl]Show More⌵

Mol. Formula:
C25H30N4O9S

M.W.:
562.60

6 activity values

Type:
Unknown

AlogP:
0.00

Polar Surface Area:
191.57

HBA:
11

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA4561925

Name:
(3aR,5S,6S,7R,7aR)-5-(Difluoromethyl)-2-(propylamino)-5,6,7,7a-tetrahydro-3Show More⌵

Mol. Formula:
C10H16F2N2O3S

M.W.:
282.31

12 activity values

5 unique targets

Type:
Unknown

AlogP:
0.17

Polar Surface Area:
74.08

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA4558000

Name:
2-[3-[2-[(2-deoxy-2-acetamido-beta-D-glucopyranosyl)thio]ethylamino]propyl]Show More⌵

Mol. Formula:
C27H36N4O7S

M.W.:
560.67

Type:
Unknown

AlogP:
0.16

Polar Surface Area:
151.67

HBA:
10

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA4555514

Name:
2-[3-[3-[(2-deoxy-2-acetamido-beta-D-glucopyranosyl)thio]propylamino]propylShow More⌵

Mol. Formula:
C26H32BrN3O7S

M.W.:
610.53

Type:
Unknown

AlogP:
1.25

Polar Surface Area:
148.43

HBA:
9

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA4554433

Name:
2-[2-[3-[(2-deoxy-2-acetamido-beta-D-glucopyranosyl)thio]propylamino]ethyl]Show More⌵

Mol. Formula:
C27H36N4O7S

M.W.:
560.67

Type:
Unknown

AlogP:
0.16

Polar Surface Area:
151.67

HBA:
10

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA4552866

Name:
(3aR,5R,6S,7aR)-2-Amino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,Show More⌵

Mol. Formula:
C7H12N2O3S

M.W.:
204.25

Type:
Unknown

AlogP:
-1.12

Polar Surface Area:
88.07

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA4548738

Name:
2-[2-[2-[(2-deoxy-2-acetamido-beta-D-glucopyranosyl)thio]ethylamino]ethyl]-Show More⌵

Mol. Formula:
C24H28BrN3O7S

M.W.:
582.47

Type:
Unknown

AlogP:
0.46

Polar Surface Area:
148.43

HBA:
9

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA4548064

Name:
2-[3-[2-[(2-deoxy-2-acetamido-beta-D-glucopyranosyl)thio]ethylamino]propyl]Show More⌵

Mol. Formula:
C25H30BrN3O7S

M.W.:
596.50

Type:
Unknown

AlogP:
0.85

Polar Surface Area:
148.43

HBA:
9

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA4546366

Name:
(3aR,5S,6S,7aR)-5-(Difluoromethyl)-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aShow More⌵

Mol. Formula:
C9H14F2N2O2S

M.W.:
252.29

3 activity values

Type:
Unknown

AlogP:
0.76

Polar Surface Area:
45.06

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA4545886

Name:
(3aR,5R,6S,7R,7aR)-2-(Azetidin-1-yl)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-Show More⌵

Mol. Formula:
C10H16N2O4S

M.W.:
260.31

8 activity values

Type:
Unknown

AlogP:
-1.40

Polar Surface Area:
85.52

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA4541985

Name:
(3aR,5R,6S,7R,7aR)-5-(Hydroxymethyl)-2-(3-methylazetidin-1-yl)-5,6,7,7a-tetShow More⌵

Mol. Formula:
C11H18N2O4S

M.W.:
274.34

3 activity values

Type:
Unknown

AlogP:
-1.15

Polar Surface Area:
85.52

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA4540913

Name:
2-[2-[3-[(2-deoxy-2-acetamido-beta-D-glucopyranosyl)thio]propylamino]ethyl]Show More⌵

Mol. Formula:
C25H30BrN3O7S

M.W.:
596.50

Type:
Unknown

AlogP:
0.85

Polar Surface Area:
148.43

HBA:
9

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA4530018

Name:
(3aR,5R,6S,7R,7aR)-5-(Hydroxymethyl)-2-(piperidin-1-yl)-5,6,7,7a-tetrahydroShow More⌵

Mol. Formula:
C12H20N2O4S

M.W.:
288.37

Type:
Unknown

AlogP:
-0.62

Polar Surface Area:
85.52

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA4518942

Name:
2-[2-[3-[(2-deoxy-2-acetamido-beta-D-glucopyranosyl)thio]propylamino]ethyl]Show More⌵

Mol. Formula:
C25H30N4O9S

M.W.:
562.60

Type:
Unknown

AlogP:
0.00

Polar Surface Area:
191.57

HBA:
11

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA4516713

Name:
(3aR,5R,6S,7aR)-5-(Hydroxymethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pShow More⌵

Mol. Formula:
C8H14N2O3S

M.W.:
218.28

8 activity values