Compounds

Type:
Unknown

AlogP:
7.86

Polar Surface Area:
75.72

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA4513341

Name:
3,4-Dibromo-5-(5-(4-(p-tolyloxy)phenyl)oxazol-2-yl
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Mol. Formula:
C22H15Br2NO4

M.W.:
517.17

Type:
Unknown

AlogP:
7.05

Polar Surface Area:
75.72

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA4475724

Name:
(Z)-2-(5-((6-(4-Bromobenzyloxy)naphthalen-2-yl)met
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Mol. Formula:
C32H23BrN2O4S2

M.W.:
643.58

27 activity values

12 unique targets

Type:
Unknown

AlogP:
7.56

Polar Surface Area:
82.63

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA4580396

Name:
3,4-Dibromo-5-(5-(4-phenoxyphenyl)oxazol-2-yl)benz
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Mol. Formula:
C21H13Br2NO4

M.W.:
503.15

8 activity values

Type:
Unknown

AlogP:
6.74

Polar Surface Area:
75.72

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA4445615

Name:
(Z)-2-(5-((6-(4-Fluorobenzyloxy)naphthalen-2-yl)me
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Mol. Formula:
C32H23FN2O4S2

M.W.:
582.68

27 activity values

12 unique targets

Type:
Unknown

AlogP:
6.94

Polar Surface Area:
82.63

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA3593818

Name:
N-{4-[3-(4-Bromo-phenyl)-ureidomethyl]-2,5-diethox
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Mol. Formula:
C19H24BrN3O5S

M.W.:
486.39

6 unique targets

Type:
Small molecule

AlogP:
3.94

Polar Surface Area:
105.76

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA3593817

Name:
N-[2,5-Diethoxy-4-(3-p-tolyl-ureidomethyl)-phenyl]
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Mol. Formula:
C20H27N3O5S

M.W.:
421.52

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
3.49

Polar Surface Area:
105.76

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA2436030

Name:
(S)-3-(2-(2-(4-(Benzyloxy)phenyl)-1-(cyclohexaneca
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Mol. Formula:
C39H37N3O5S

M.W.:
659.81

7 unique targets

Type:
Small molecule

AlogP:
8.32

Polar Surface Area:
117.62

HBA:
6

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA2430578

Name:
5,17-Bis[1-hydroxy-1,1-bis(dihydroxyphosphoryl)met
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Mol. Formula:
C36H44O18P4

M.W.:
888.63

6 unique targets

Type:
Small molecule

AlogP:
4.27

Polar Surface Area:
329.50

HBA:
10

HBD:
12

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA2419101

Name:
1,2-dithiolan-4-yl 4-fluorobenzoate

Mol. Formula:
C10H9FO2S2

M.W.:
244.31

Type:
Small molecule

AlogP:
2.75

Polar Surface Area:
26.30

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA2419100

Name:
1,2-dithiolan-4-yl 3-bromobenzoate

Mol. Formula:
C10H9BrO2S2

M.W.:
305.22

Type:
Small molecule

AlogP:
3.37

Polar Surface Area:
26.30

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA2419099

Name:
1,2-dithiolan-4-yl 2-bromobenzoate

Mol. Formula:
C10H9BrO2S2

M.W.:
305.22

Type:
Small molecule

AlogP:
3.37

Polar Surface Area:
26.30

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA2419097

Name:
Bruguiesulfurol

Mol. Formula:
C3H6O3S2

M.W.:
154.21

Type:
Small molecule

AlogP:
-0.58

Polar Surface Area:
54.37

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA2419096

Name:
2-Iodo-benzoic acid 1,1-dioxo-1lambda(6)-[1,2]dith
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Mol. Formula:
C10H9IO4S2

M.W.:
384.22

Type:
Small molecule

AlogP:
1.89

Polar Surface Area:
60.44

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA2419095

Name:
4-Iodo-benzoic acid 1,1-dioxo-1lambda(6)-[1,2]dith
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Mol. Formula:
C10H9IO4S2

M.W.:
384.22

Type:
Small molecule

AlogP:
1.89

Polar Surface Area:
60.44

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA2419094

Name:
4-Fluoro-benzoic acid 1,1-dioxo-1lambda(6)-[1,2]di
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Mol. Formula:
C10H9FO4S2

M.W.:
276.31

Type:
Small molecule

AlogP:
1.43

Polar Surface Area:
60.44

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA2419093

Name:
3-Bromo-benzoic acid 1,1-dioxo-1lambda(6)-[1,2]dit
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Mol. Formula:
C10H9BrO4S2

M.W.:
337.22

Type:
Small molecule

AlogP:
2.05

Polar Surface Area:
60.44

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA2419092

Name:
2-Bromo-benzoic acid 1,1-dioxo-1lambda(6)-[1,2]dit
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Mol. Formula:
C10H9BrO4S2

M.W.:
337.22

Type:
Small molecule

AlogP:
2.05

Polar Surface Area:
60.44

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA2419091

Name:
4-Bromo-benzoic acid 1,1-dioxo-1lambda(6)-[1,2]dit
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Mol. Formula:
C10H9BrO4S2

M.W.:
337.22

Type:
Small molecule

AlogP:
2.05

Polar Surface Area:
60.44

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA2419090

Name:
1,2-dithiolan-4-yl 1H-indole-2-carboxylate

Mol. Formula:
C12H11NO2S2

M.W.:
265.36