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ALA4862917 Name:
4,5-dihydroxy-N-(6-(hydroxyamino)-6-oxohexyl)-9,10
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Mol. Formula:
C21H20N2O7
M.W.:
412.40
Type:
Unknown
AlogP:
1.67
Polar Surface Area:
153.03
HBA:
7
HBD:
5
#RO5 Violations:
---
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.22
DETAILS
CLOSE
ALA5268257 Name:
4,5-dihydroxy-N-(6-(hydroxyamino)-6-oxohexyl)-9,10
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Mol. Formula:
C21H24N2O7
M.W.:
416.43
Type:
---
AlogP:
1.18
Polar Surface Area:
153.03
HBA:
7
HBD:
5
#RO5 Violations:
---
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.24
DETAILS
CLOSE
Type:
---
AlogP:
5.66
Polar Surface Area:
37.30
HBA:
1
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
13
Passes Ro3:
N
QED Weighted:
0.35
DETAILS
CLOSE
ALA5196873 Name:
1-(3-(4-(Pyridin-2-yl)piperazin-1-yl)propyl)-3,4-d
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Mol. Formula:
C23H28N4O5
M.W.:
440.50
Type:
---
AlogP:
2.57
Polar Surface Area:
39.68
HBA:
4
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.83
DETAILS
CLOSE
ALA5196870 Name:
1-(3-(4-(4-Chlorophenyl)piperazin-1-yl)propyl)-3,4
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Mol. Formula:
C24H28ClN3O5
M.W.:
473.96
Type:
---
AlogP:
3.83
Polar Surface Area:
26.79
HBA:
3
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.78
DETAILS
CLOSE
ALA4754687 Name:
N-(3-(2,5-dimethoxybenzyloxy)-4-(ethylsulfonamido)
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Mol. Formula:
C25H28N2O7S
M.W.:
500.57
Type:
Unknown
AlogP:
4.31
Polar Surface Area:
112.19
HBA:
7
HBD:
2
#RO5 Violations:
1
#Rotatable Bonds:
11
Passes Ro3:
N
QED Weighted:
0.40
DETAILS
CLOSE
ALA4788798 Name:
N-(3-(2,5-dimethoxybenzyloxy)-4-(N-methylethylsulf
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Mol. Formula:
C26H30N2O7S
M.W.:
514.60
Type:
Unknown
AlogP:
4.33
Polar Surface Area:
103.40
HBA:
7
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
11
Passes Ro3:
N
QED Weighted:
0.41
DETAILS
CLOSE
ALA3793546 Name:
6-(10H-benzo[b]pyrido[2,3-e][1,4]thiazin-10-yl)-he
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Mol. Formula:
C17H21N3S
M.W.:
299.44
Type:
Small molecule
AlogP:
4.20
Polar Surface Area:
42.15
HBA:
4
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.81
DETAILS
CLOSE
ALA3793198 Name:
2-(6-(10H-benzo[b]pyrido[2,3-e][1,4]thiazin-10-yl)
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Mol. Formula:
C25H23N3O2S
M.W.:
429.55
Type:
Small molecule
AlogP:
5.54
Polar Surface Area:
53.51
HBA:
5
HBD:
---
#RO5 Violations:
1
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.36
DETAILS
CLOSE
ALA3792414 Name:
6-(10H-benzo[b]pyrido[2,3-e][1,4]thiazin-10-yl)-N,
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Mol. Formula:
C21H29N3S
M.W.:
355.55
Type:
Small molecule
AlogP:
5.59
Polar Surface Area:
19.37
HBA:
4
HBD:
---
#RO5 Violations:
1
#Rotatable Bonds:
9
Passes Ro3:
N
QED Weighted:
0.55
DETAILS
CLOSE
ALA3794096 Name:
6-(10H-benzo[b]pyrido[2,3-e][1,4]thiazin-10-yl)-N,
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Mol. Formula:
C19H25N3S
M.W.:
327.50
Type:
Small molecule
AlogP:
4.81
Polar Surface Area:
19.37
HBA:
4
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.68
DETAILS
CLOSE
ALA3792987 Name:
N-(6-(10H-benzo[b]pyrido[2,3-e][1,4]thiazin-10-yl)
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Mol. Formula:
C18H23N3OS
M.W.:
329.47
Type:
Small molecule
AlogP:
4.57
Polar Surface Area:
39.60
HBA:
5
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.60
DETAILS
CLOSE
ALA3794215 Name:
N-(6-(10H-benzo[b]pyrido[2,3-e][1,4]thiazin-10-yl)
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Mol. Formula:
C18H23N3OS
M.W.:
329.47
Type:
Small molecule
AlogP:
4.40
Polar Surface Area:
37.39
HBA:
5
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.57
DETAILS
CLOSE
ALA3794277 Name:
N-(6-(10H-benzo[b]pyrido[2,3-e][1,4]thiazin-10-yl)
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Mol. Formula:
C19H25N3OS
M.W.:
343.50
Type:
Small molecule
AlogP:
4.74
Polar Surface Area:
28.60
HBA:
5
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.51
DETAILS
CLOSE
ALA3792772 Name:
7-Fluoro-10-(6-nitrohexyl)-10H-benzo[b]pyrido[2,3-
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Mol. Formula:
C17H18FN3O2S
M.W.:
347.42
Type:
Small molecule
AlogP:
4.66
Polar Surface Area:
59.27
HBA:
5
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.41
DETAILS
CLOSE
ALA3792606 Name:
7-Chloro-10-(6-nitrohexyl)-10H-benzo[b]pyrido[2,3-
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Mol. Formula:
C17H18ClN3O2S
M.W.:
363.87
Type:
Small molecule
AlogP:
5.17
Polar Surface Area:
59.27
HBA:
5
HBD:
---
#RO5 Violations:
1
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.39
DETAILS
CLOSE
ALA3793485 Name:
7-Bromo-10-(6-nitrohexyl)-10H-benzo[b]pyrido[2,3-e
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Mol. Formula:
C17H18BrN3O2S
M.W.:
408.32
Type:
Small molecule
AlogP:
5.28
Polar Surface Area:
59.27
HBA:
5
HBD:
---
#RO5 Violations:
1
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.35
DETAILS
CLOSE
ALA3793022 Name:
10-(6-Nitrohexyl)-10H-benzo[b]pyrido[2,3-e][1,4]th
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Mol. Formula:
C17H19N3O2S
M.W.:
329.43
Type:
Small molecule
AlogP:
4.52
Polar Surface Area:
59.27
HBA:
5
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.42
DETAILS
CLOSE
ALA3793866 Name:
10-(6-(4-(Pyrrolidin-1-yl)piperidin-1-yl)hexyl)-10
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Mol. Formula:
C26H36N4S
M.W.:
436.67
Type:
Small molecule
AlogP:
5.80
Polar Surface Area:
22.61
HBA:
5
HBD:
---
#RO5 Violations:
1
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.49
DETAILS
CLOSE
ALA3793777 Name:
10-(6-(4-(Benzo[d][1,3]dioxol-5-ylmethyl)piperazin
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Mol. Formula:
C29H34N4O2S
M.W.:
502.68
Type:
Small molecule
AlogP:
5.79
Polar Surface Area:
41.07
HBA:
7
HBD:
---
#RO5 Violations:
2
#Rotatable Bonds:
9
Passes Ro3:
N
QED Weighted:
0.34
DETAILS
CLOSE
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