Compounds

ALA2029101

Name:
Naphthalene-2-carboxylic acid (2-{(3R,4S,5R,6R)-6-[(2R,3R)-3-acetylamino-1-Show More⌵

Mol. Formula:
C32H44N2O15S

M.W.:
728.77

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
-3.28

Polar Surface Area:
274.03

HBA:
16

HBD:
10

#RO5 Violations:
3

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA2029100

Name:
Naphthalene-2-carboxylic acid [3,5-dihydroxy-2-methylsulfanyl-6-((3R,4R,5R,Show More⌵

Mol. Formula:
C23H29NO10S

M.W.:
511.55

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
-1.48

Polar Surface Area:
178.17

HBA:
11

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA179208

Name:
Naphthalene-2-carboxylic acid (3,5-dihydroxy-2-hydroxymethyl-6-methylsulfanShow More⌵

Mol. Formula:
C18H21NO5S

M.W.:
363.44

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.74

Polar Surface Area:
99.02

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA175842

Name:
N-(3,5-Dihydroxy-2-hydroxymethyl-6-methylsulfanyl-tetrahydro-pyran-4-yl)-beShow More⌵

Mol. Formula:
C14H19NO5S

M.W.:
313.38

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
-0.41

Polar Surface Area:
99.02

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA176237

Name:
1-(3,5-Dihydroxy-2-hydroxymethyl-6-methylsulfanyl-tetrahydro-pyran-4-yl)-1HShow More⌵

Mol. Formula:
C16H27N5O6S

M.W.:
417.49

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
-2.32

Polar Surface Area:
142.20

HBA:
11

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA367122

Name:
1-(3,5-Dihydroxy-2-hydroxymethyl-6-methylsulfanyl-tetrahydro-pyran-4-yl)-1HShow More⌵

Mol. Formula:
C13H22N4O6S

M.W.:
362.41

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
-2.27

Polar Surface Area:
149.96

HBA:
10

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA369683

Name:
1-(3,5-Dihydroxy-2-hydroxymethyl-6-methylsulfanyl-tetrahydro-pyran-4-yl)-1HShow More⌵

Mol. Formula:
C17H22N4O5S

M.W.:
394.45

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
-0.45

Polar Surface Area:
129.73

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA175795

Name:
1-(3,5-Dihydroxy-2-hydroxymethyl-6-methylsulfanyl-tetrahydro-pyran-4-yl)-1HShow More⌵

Mol. Formula:
C11H18N4O5S

M.W.:
318.36

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
-2.02

Polar Surface Area:
129.73

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA175745

Name:
1-(3,5-Dihydroxy-2-hydroxymethyl-6-methylsulfanyl-tetrahydro-pyran-4-yl)-1HShow More⌵

Mol. Formula:
C14H24N4O5S

M.W.:
360.44

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
-0.85

Polar Surface Area:
129.73

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA175825

Name:
2-Hydroxymethyl-6-methylsulfanyl-4-[1,2,3]triazol-1-yl-tetrahydro-pyran-3,5Show More⌵

Mol. Formula:
C9H15N3O4S

M.W.:
261.30

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
-1.38

Polar Surface Area:
100.63

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA177243

Name:
4-[4-(1-Hydroxy-cyclohexyl)-[1,2,3]triazol-1-yl]-2-hydroxymethyl-6-methylsuShow More⌵

Mol. Formula:
C15H25N3O5S

M.W.:
359.45

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
-0.23

Polar Surface Area:
120.86

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA178845

Name:
1-(3,5-Dihydroxy-2-hydroxymethyl-6-methylsulfanyl-tetrahydro-pyran-4-yl)-1HShow More⌵

Mol. Formula:
C11H17N3O6S

M.W.:
319.34

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
-1.59

Polar Surface Area:
126.93

HBA:
10

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA174503

Name:
2-Hydroxymethyl-6-methylsulfanyl-4-(4-propyl-[1,2,3]triazol-1-yl)-tetrahydrShow More⌵

Mol. Formula:
C12H21N3O4S

M.W.:
303.38

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
-0.43

Polar Surface Area:
100.63

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA367079

Name:
2-Hydroxymethyl-6-methylsulfanyl-4-(4-phenyl-[1,2,3]triazol-1-yl)-tetrahydrShow More⌵

Mol. Formula:
C15H19N3O4S

M.W.:
337.40

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.29

Polar Surface Area:
100.63

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.74

DETAILS