Compounds

Type:
Small molecule

AlogP:
4.36

Polar Surface Area:
34.48

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA2397711

Name:
N-(3-chlorobenzylidene)-5-methylbenzo[d]isothiazol
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Cas Number:
647026-40-2

Mol. Formula:
C15H11ClN2S

M.W.:
286.79

Type:
Small molecule

AlogP:
5.01

Polar Surface Area:
25.25

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA2397710

Name:
N-(2-chlorobenzylidene)-5-methylbenzo[d]isothiazol
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Cas Number:
647026-39-9

Mol. Formula:
C15H11ClN2S

M.W.:
286.79

Type:
Small molecule

AlogP:
5.01

Polar Surface Area:
25.25

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA2397709

Name:
2-((5-methylbenzo[d]isothiazol-3-ylimino)methyl)ph
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Mol. Formula:
C15H12N2OS

M.W.:
268.34

Type:
Small molecule

AlogP:
4.06

Polar Surface Area:
45.48

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA2397707

Name:
4-((benzo[d]isothiazol-3-ylimino)methyl)-2-methoxy
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Cas Number:
647026-37-7

Mol. Formula:
C15H12N2O2S

M.W.:
284.34

Type:
Small molecule

AlogP:
3.76

Polar Surface Area:
54.71

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA2397706

Name:
2-((benzo[d]isothiazol-3-ylimino)methyl)-6-methoxy
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Cas Number:
647026-36-6

Mol. Formula:
C15H12N2O2S

M.W.:
284.34

Type:
Small molecule

AlogP:
3.76

Polar Surface Area:
54.71

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA2397705

Name:
N-(3-chlorobenzylidene)benzo[d]isothiazol-3-amin

Mol. Formula:
C14H9ClN2S

M.W.:
272.76

Type:
Small molecule

AlogP:
4.70

Polar Surface Area:
25.25

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA355741

Name:
5-(4-Chloro-phenyl)-9,10-dioxo-8a,9,10,10a-tetrahy
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Mol. Formula:
C21H15ClN2O4

M.W.:
394.81

Type:
Small molecule

AlogP:
3.30

Polar Surface Area:
85.69

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA355213

Name:
5-(4-Methoxy-phenyl)-9,10-dioxo-8a,9,10,10a-tetrah
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Mol. Formula:
C22H18N2O5

M.W.:
390.40

Type:
Small molecule

AlogP:
2.65

Polar Surface Area:
94.92

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA168653

Name:
9,10-Dioxo-5-p-tolyl-8a,9,10,10a-tetrahydro-1,6-di
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Mol. Formula:
C22H18N2O4

M.W.:
374.40

Type:
Small molecule

AlogP:
2.95

Polar Surface Area:
85.69

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA366728

Name:
9,10-Dioxo-5-phenyl-8a,9,10,10a-tetrahydro-1,6-dia
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Mol. Formula:
C21H16N2O4

M.W.:
360.37

Type:
Small molecule

AlogP:
2.64

Polar Surface Area:
85.69

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA170164

Name:
8-(4-Bromo-phenyl)-9,10-dioxo-8a,9,10,10a-tetrahyd
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Mol. Formula:
C21H15BrN2O4

M.W.:
439.26

Type:
Small molecule

AlogP:
3.41

Polar Surface Area:
85.69

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA168693

Name:
8-(4-Methoxy-phenyl)-9,10-dioxo-8a,9,10,10a-tetrah
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Mol. Formula:
C22H18N2O5

M.W.:
390.40

Type:
Small molecule

AlogP:
2.65

Polar Surface Area:
94.92

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA169995

Name:
8-(4-Dimethylamino-phenyl)-9,10-dioxo-8a,9,10,10a-
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Mol. Formula:
C23H21N3O4

M.W.:
403.44

Type:
Small molecule

AlogP:
2.71

Polar Surface Area:
88.93

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA169393

Name:
3-Amino-4,9-dioxo-2,3,4,9-tetrahydro-thieno[2,3-g]
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Mol. Formula:
C14H12N2O4S

M.W.:
304.33

Type:
Small molecule

AlogP:
0.72

Polar Surface Area:
99.35

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA354952

Name:
3-Amino-4,9-dioxo-2,3,4,9-tetrahydro-thieno[3,2-g]
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Mol. Formula:
C14H12N2O4S

M.W.:
304.33

Type:
Small molecule

AlogP:
0.72

Polar Surface Area:
99.35

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA440012

Name:
8-(4-Nitro-phenyl)-9,10-dioxo-8a,9,10,10a-tetrahyd
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Mol. Formula:
C21H15N3O6

M.W.:
405.37

Type:
Small molecule

AlogP:
2.55

Polar Surface Area:
128.83

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA168964

Name:
8-(4-Chloro-phenyl)-9,10-dioxo-8a,9,10,10a-tetrahy
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Mol. Formula:
C21H15ClN2O4

M.W.:
394.81

Type:
Small molecule

AlogP:
3.30

Polar Surface Area:
85.69

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA353522

Name:
9,10-Dioxo-8-phenyl-8a,9,10,10a-tetrahydro-1,7-dia
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Mol. Formula:
C21H16N2O4

M.W.:
360.37

Type:
Small molecule

AlogP:
2.64

Polar Surface Area:
85.69

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA354182

Name:
9,10-Dioxo-8-p-tolyl-8a,9,10,10a-tetrahydro-1,7-di
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Mol. Formula:
C22H18N2O4

M.W.:
374.40