Compounds

Type:
Small molecule

AlogP:
1.75

Polar Surface Area:
62.73

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA2287128

Name:
N2,N4-diethyl-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine

Mol. Formula:
C8H12Cl3N5

M.W.:
284.58

Type:
Small molecule

AlogP:
2.56

Polar Surface Area:
62.73

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA2287127

Name:
N2,N4-diethyl-6-methyl-1,3,5-triazine-2,4-diamine

Mol. Formula:
C8H15N5

M.W.:
181.24

Type:
Small molecule

AlogP:
1.04

Polar Surface Area:
62.73

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA2287126

Name:
N2,N4-diethyl-6-phenyl-1,3,5-triazine-2,4-diamine

Mol. Formula:
C13H17N5

M.W.:
243.31

Type:
Small molecule

AlogP:
2.40

Polar Surface Area:
62.73

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA2287110

Name:
flumipropyn

Mol. Formula:
C18H15ClFNO3

M.W.:
347.77

2 activity values

Type:
Small molecule

AlogP:
3.62

Polar Surface Area:
46.61

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA2272865

Name:
2-(4-(trifluoromethyl)phenyl)-4,5,6,7-tetrahydrobenzo[d]isothiazol-3(2H)-onShow More⌵

Mol. Formula:
C14H12F3NOS

M.W.:
299.32

Type:
Small molecule

AlogP:
3.80

Polar Surface Area:
22.00

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA2272863

Name:
2-(4-bromo-2-fluorophenyl)-4,5,6,7-tetrahydrobenzo[d]isothiazol-3(2H)-one

Mol. Formula:
C13H11BrFNOS

M.W.:
328.21

Type:
Small molecule

AlogP:
3.68

Polar Surface Area:
22.00

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA2272862

Name:
2-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydrobenzo[d]isothiazol-3(2H)-one

Mol. Formula:
C13H11ClFNOS

M.W.:
283.75

Type:
Small molecule

AlogP:
3.57

Polar Surface Area:
22.00

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA2272861

Name:
2-(4-nitrophenyl)-4,5,6,7-tetrahydrobenzo[d]isothiazol-3(2H)-one

Mol. Formula:
C13H12N2O3S

M.W.:
276.32

Type:
Small molecule

AlogP:
2.69

Polar Surface Area:
65.14

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA2272860

Name:
2-(4-chloro-2-(trifluoromethyl)phenyl)-4,5,6,7-tetrahydrobenzo[d]isothiazolShow More⌵

Mol. Formula:
C14H11ClF3NOS

M.W.:
333.76

Type:
Small molecule

AlogP:
4.45

Polar Surface Area:
22.00

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA2272859

Name:
2-(2-chloro-4-(trifluoromethyl)phenyl)-4,5,6,7-tetrahydrobenzo[d]isothiazolShow More⌵

Mol. Formula:
C14H11ClF3NOS

M.W.:
333.76

Type:
Small molecule

AlogP:
4.45

Polar Surface Area:
22.00

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA2272858

Name:
isopropyl 2-chloro-5-(3-oxo-4,5,6,7-tetrahydrobenzo[d]isothiazol-2(3H)-yl)bShow More⌵

Mol. Formula:
C17H18ClNO3S

M.W.:
351.86

Type:
Small molecule

AlogP:
4.00

Polar Surface Area:
48.30

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA2272857

Name:
isopropyl 2-chloro-4-fluoro-5-(3-oxo-4,5,6,7-tetrahydrobenzo[d]isothiazol-2Show More⌵

Mol. Formula:
C17H17ClFNO3S

M.W.:
369.85

Type:
Small molecule

AlogP:
4.14

Polar Surface Area:
48.30

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA2272856

Name:
2-(4-chloro-5-(cyclopentyloxy)-2-fluorophenyl)-4,5,6,7-tetrahydrobenzo[d]isShow More⌵

Mol. Formula:
C18H19ClFNO2S

M.W.:
367.87

Type:
Small molecule

AlogP:
4.89

Polar Surface Area:
31.23

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA2272855

Name:
2-(4-chlorobenzylsulfinyl)-N-(4-chlorophenyl)cyclohex-1-enecarboxamide

Mol. Formula:
C20H19Cl2NO2S

M.W.:
408.35

Type:
Small molecule

AlogP:
5.71

Polar Surface Area:
52.16

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA2272854

Name:
2-(4-Chloro-phenyl)-1-oxo-1,2,4,5,6,7-hexahydro-1lambda*4*-benzo[d]isothiazShow More⌵

Mol. Formula:
C13H12ClNO2S

M.W.:
281.76

Type:
Small molecule

AlogP:
3.10

Polar Surface Area:
45.06

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA2272853

Name:
2-(4-Chloro-phenyl)-1,1-dioxo-1,2,4,5,6,7-hexahydro-1lambda*6*-benzo[d]isotShow More⌵

Mol. Formula:
C13H12ClNO3S

M.W.:
297.76

Type:
Small molecule

AlogP:
2.84

Polar Surface Area:
54.45

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.80

DETAILS

ALA2272852

Name:
2-Chloro-5-(1,1,3-trioxo-1,3,4,5,6,7-hexahydro-1lambda*6*-benzo[d]isothiazoShow More⌵

Mol. Formula:
C17H18ClNO5S

M.W.:
383.85

Type:
Small molecule

AlogP:
3.41

Polar Surface Area:
80.75

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA2272851

Name:
2-Chloro-5-(1,3-dioxo-1,3,4,5,6,7-hexahydro-1lambda*4*-benzo[d]isothiazol-2Show More⌵

Mol. Formula:
C17H18ClNO4S

M.W.:
367.85