Compounds

Type:
Small molecule

AlogP:
3.84

Polar Surface Area:
125.20

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA4104683

Name:
2-(3,5-Dinitrophenyl)-5-((3-(4-methylpiperazin-1-yl)propyl)sulfanyl)-1,3,4-Show More⌵

Mol. Formula:
C16H20N6O5S

M.W.:
408.44

Type:
Small molecule

AlogP:
2.28

Polar Surface Area:
131.68

HBA:
10

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA4104413

Name:
2-[(2,4-Dichlorobenzyl)sulfanyl]-5-(3,5-dinitrophenyl)-1,3,4-oxadiazole

Mol. Formula:
C15H8Cl2N4O5S

M.W.:
427.23

Type:
Small molecule

AlogP:
5.15

Polar Surface Area:
125.20

HBA:
8

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA4103592

Name:
2-(Benzylsulfanyl)-5-(3-nitro-5-(trifluoromethyl)phenyl)-1,3,4-oxadiazole

Mol. Formula:
C16H10F3N3O3S

M.W.:
381.33

24 activity values

Type:
Small molecule

AlogP:
4.96

Polar Surface Area:
82.06

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4103580

Name:
N-(3-(5-((4-chlorobenzyl)sulfanyl)-1,3,4-oxadiazol-2-yl)-5-nitrophenyl)acetShow More⌵

Mol. Formula:
C17H13ClN4O4S

M.W.:
404.84

Type:
Small molecule

AlogP:
4.55

Polar Surface Area:
111.16

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA4102544

Name:
2-((3-(4-Benzylpiperazin-1-yl)propyl)sulfanyl)-5-(3,5-dinitrophenyl)-1,3,4-Show More⌵

Mol. Formula:
C22H24N6O5S

M.W.:
484.54

Type:
Small molecule

AlogP:
3.85

Polar Surface Area:
131.68

HBA:
10

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA4102258

Name:
2-(5-(4-Benzylpiperazin-1-yl)pentyl)-5-((3,5-dinitrobenzyl)sulfanyl)-1,3,4-Show More⌵

Mol. Formula:
C25H30N6O5S

M.W.:
526.62

Type:
Small molecule

AlogP:
4.71

Polar Surface Area:
131.68

HBA:
10

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA4102014

Name:
2-[(2-Chlorobenzyl)sulfanyl]-5-(3,5-dinitrophenyl)-1,3,4-oxadiazole

Mol. Formula:
C15H9ClN4O5S

M.W.:
392.78

65 activity values

22 unique targets

Type:
Small molecule

AlogP:
4.50

Polar Surface Area:
125.20

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA4101143

Name:
3-(5-((4-Chlorobenzyl)sulfanyl)-1,3,4-oxadiazol-2-yl)-5-nitroaniline

Mol. Formula:
C15H11ClN4O3S

M.W.:
362.80

Type:
Small molecule

AlogP:
4.17

Polar Surface Area:
108.08

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA4100179

Name:
N-(3-nitro-5-(5-((4-nitrobenzyl)sulfanyl)-1,3,4-oxadiazol-2-yl)phenyl)acetaShow More⌵

Mol. Formula:
C17H13N5O6S

M.W.:
415.39

Type:
Small molecule

AlogP:
3.80

Polar Surface Area:
154.30

HBA:
9

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA4099328

Name:
2-Cyclohexylsulfanyl-5-(3,5-dinitrophenyl)-1,3,4-oxadiazole

Mol. Formula:
C14H14N4O5S

M.W.:
350.36

Type:
Small molecule

AlogP:
3.98

Polar Surface Area:
125.20

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA4097436

Name:
5-[(4-Chlorobenzyl)sulfanyl]-1-(3,5-dinitrophenyl)-1H-tetrazole

Mol. Formula:
C14H9ClN6O4S

M.W.:
392.78

65 activity values

22 unique targets

Type:
Small molecule

AlogP:
3.42

Polar Surface Area:
129.88

HBA:
9

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4097119

Name:
2-((3,5-Dinitrobenzyl)sulfanyl)-5-(3-(piperidin-1-yl)propyl)-1,3,4-oxadiazoShow More⌵

Mol. Formula:
C17H21N5O5S

M.W.:
407.45

Type:
Small molecule

AlogP:
3.60

Polar Surface Area:
128.44

HBA:
9

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4095835

Name:
2-((4-Chlorobenzyl)sulfanyl)-5-(3-nitro-5-(trifluoromethyl)phenyl)-1,3,4-oxShow More⌵

Mol. Formula:
C16H9ClF3N3O3S

M.W.:
415.78