Compounds

Type:
Unknown

AlogP:
2.73

Polar Surface Area:
97.39

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA4797525

Name:
N-(3-chloro-4-methylphenyl)-2-[4-[(2,4-dioxothiazolidin-5-ylidene)methyl]phShow More⌵

Mol. Formula:
C19H15ClN2O4S

M.W.:
402.86

Type:
Unknown

AlogP:
3.99

Polar Surface Area:
84.50

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA4796517

Name:
N-(4-bromo-2,6-difluorophenyl)-2-[4-[(2,4-dioxothiazolidin-5-ylidene)methylShow More⌵

Mol. Formula:
C18H11BrF2N2O4S

M.W.:
469.26

Type:
Unknown

AlogP:
4.07

Polar Surface Area:
84.50

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA4796336

Name:
2-[4-[(2,4-dioxothiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methyl-1,3-benzoShow More⌵

Mol. Formula:
C20H15N3O4S2

M.W.:
425.49

Type:
Unknown

AlogP:
3.95

Polar Surface Area:
97.39

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA4781378

Name:
2-[4-[(2,4-dioxothiazolidin-5-ylidene)methyl]phenoxy]-N-(4-nitrophenyl)acetShow More⌵

Mol. Formula:
C18H13N3O6S

M.W.:
399.38

Type:
Unknown

AlogP:
2.94

Polar Surface Area:
127.64

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA4762532

Name:
5-[[4-[2-oxo-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethoxy]phenyl]methylene]Show More⌵

Mol. Formula:
C19H12N2O7S2

M.W.:
444.45

1 activity values

1 unique targets

Type:
Unknown

AlogP:
1.76

Polar Surface Area:
126.92

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA4759958

Name:
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[4-[(2,4-dioxothiazolidin-5-ylidenShow More⌵

Mol. Formula:
C19H12ClF3N2O4S

M.W.:
456.83

Type:
Unknown

AlogP:
4.70

Polar Surface Area:
84.50

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA4753740

Name:
2-[4-[(2,4-dioxothiazolidin-5-ylidene)methyl]phenoxy]-N-(3-nitrophenyl)acetShow More⌵

Mol. Formula:
C18H13N3O6S

M.W.:
399.38

Type:
Unknown

AlogP:
2.94

Polar Surface Area:
127.64

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA4753636

Name:
N-(4-bromo-2-methylphenyl)-2-[4-[(2,4-dioxothiazolidin-5-ylidene)methyl]pheShow More⌵

Mol. Formula:
C19H15BrN2O4S

M.W.:
447.31

Type:
Unknown

AlogP:
4.10

Polar Surface Area:
84.50

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4752682

Name:
N-(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)-2-[4-[(2,4-dioxothiazoliShow More⌵

Mol. Formula:
C23H26N4O5S

M.W.:
470.55

1 activity values

1 unique targets

Type:
Unknown

AlogP:
3.16

Polar Surface Area:
117.17

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA3827609

Name:
[(4R,5R,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-3,7-dioxaspiro[3.4]octShow More⌵

Mol. Formula:
C11H15N2O9P

M.W.:
350.22

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
-1.94

Polar Surface Area:
160.31

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA3770709

Name:
(S)-1-[2-(2-Isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-1,3a,9-triaShow More⌵

Mol. Formula:
C20H24N8O2

M.W.:
408.47

5 unique targets

Type:
Small molecule

AlogP:
1.63

Polar Surface Area:
116.98

HBA:
9

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA3747599

Name:
apigenin-4'-O-glucoside

Mol. Formula:
C21H20O10

M.W.:
432.38

Type:
Small molecule

AlogP:
0.05

Polar Surface Area:
170.05

HBA:
10

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA3747539

Name:
mauritianin

Mol. Formula:
C33H40O19

M.W.:
740.66

Type:
Small molecule

AlogP:
-2.54

Polar Surface Area:
308.12

HBA:
19

HBD:
11

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA3746791

Name:
alangiflavoside

Mol. Formula:
C39H50O24

M.W.:
902.81

Type:
Small molecule

AlogP:
-5.07

Polar Surface Area:
387.27

HBA:
24

HBD:
14

#RO5 Violations:
3

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA3747460

Name:
kaempferol-3-O-alpha-L-rhamnopyranosyl-(1->2)-[6-O-(3-hydroxy-3-methylglutaShow More⌵

Mol. Formula:
C33H38O19

M.W.:
738.65

Type:
Small molecule

AlogP:
-1.23

Polar Surface Area:
312.80

HBA:
18

HBD:
10

#RO5 Violations:
3

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA3746088

Name:
quercetin-3-O-alpha-L-rhamnopyranosyl-(1->2)-[6-O-(3-hydroxy-3-methylglutarShow More⌵

Mol. Formula:
C33H38O20

M.W.:
754.65

Type:
Small molecule

AlogP:
-1.52

Polar Surface Area:
333.03

HBA:
19

HBD:
11

#RO5 Violations:
3

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA3747495

Name:
N-(8-methylkaempferol-3-O-[alpha-L-rhamnopyranosyl-(1->2)-[alpha-L-rhamnopyShow More⌵

Mol. Formula:
C39H49NO21

M.W.:
867.81

Type:
Small molecule

AlogP:
-3.06

Polar Surface Area:
348.66

HBA:
21

HBD:
12

#RO5 Violations:
3

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA3745910

Name:
N-(8-methylquercetin-3-O-[alpha-L-rhamnopyranosyl-(1->2)-[alpha-L-rhamnopyrShow More⌵

Mol. Formula:
C39H49NO22

M.W.:
883.81

Type:
Small molecule

AlogP:
-3.35

Polar Surface Area:
368.89

HBA:
22

HBD:
13

#RO5 Violations:
3

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA3746753

Name:
quercetin-3-O-[alpha-L-rhamnopyranosyl-(1->2)-[alpha-L-rhamnopyranosyl-(1->Show More⌵

Mol. Formula:
C39H50O25

M.W.:
918.80