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ALA3217122 Name:
N''-[2-(1,3-benzothiazol-2-ylthio)-6-fluoro-2,3-di
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Mol. Formula:
C17H16Cl2FN5S2
M.W.:
444.39
Type:
Small molecule
AlogP:
3.13
Polar Surface Area:
89.65
HBA:
5
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.42
DETAILS
CLOSE
ALA3216442 Name:
N''-{2-[(5-methoxy-1H-benzimidazol-2-yl)thio]-2,3-
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Mol. Formula:
C18H20Cl2N6OS
M.W.:
439.37
Type:
Small molecule
AlogP:
2.27
Polar Surface Area:
114.67
HBA:
5
HBD:
3
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.37
DETAILS
CLOSE
ALA3216234 Name:
N''-[2-(1H-benzimidazol-2-ylthio)-5,6-dimethoxy-2,
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Mol. Formula:
C19H22Cl2N6O2S
M.W.:
469.40
Type:
Small molecule
AlogP:
2.27
Polar Surface Area:
123.90
HBA:
6
HBD:
3
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.35
DETAILS
CLOSE
ALA3215789 Name:
N''-[2-(1,3-benzothiazol-2-ylthio)-5,6-dimethoxy-2
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Mol. Formula:
C19H21Cl2N5O2S2
M.W.:
486.45
Type:
Small molecule
AlogP:
3.01
Polar Surface Area:
108.11
HBA:
7
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.38
DETAILS
CLOSE
ALA3215583 Name:
N''-[2-(1,3-benzothiazol-2-ylthio)-4-chloro-2,3-di
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Mol. Formula:
C17H17Cl4N5S2
M.W.:
497.30
Type:
Small molecule
AlogP:
3.64
Polar Surface Area:
89.65
HBA:
5
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.41
DETAILS
CLOSE
ALA3215581 Name:
N''-[2-(1H-benzimidazol-2-ylthio)-2,3-dihydro-1H-i
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Mol. Formula:
C17H18Cl2N6S
M.W.:
409.35
Type:
Small molecule
AlogP:
2.26
Polar Surface Area:
105.44
HBA:
4
HBD:
3
#RO5 Violations:
---
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.39
DETAILS
CLOSE
ALA2170610 Name:
N-[4-(1-Acetyl-piperidin-4-yl)-3-trifluoromethyl-b
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Cas Number:
1204329-34-9
Mol. Formula:
C16H19F3N4O2
M.W.:
356.35
Type:
Small molecule
AlogP:
2.05
Polar Surface Area:
99.28
HBA:
3
HBD:
3
#RO5 Violations:
---
#Rotatable Bonds:
2
Passes Ro3:
N
QED Weighted:
0.56
DETAILS
CLOSE
ALA1829139 Name:
N-(5-(carbamimidoylcarbamoyl)-2-(3-(4-(2,3,4-trime
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Mol. Formula:
C30H38N6O6S
M.W.:
610.74
Type:
Small molecule
AlogP:
3.24
Polar Surface Area:
151.47
HBA:
10
HBD:
4
#RO5 Violations:
1
#Rotatable Bonds:
13
Passes Ro3:
N
QED Weighted:
0.13
DETAILS
CLOSE
ALA1829138 Name:
N-(5-(carbamimidoylcarbamoyl)-2-(3-(4-(2,3,4-trime
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Mol. Formula:
C31H40N6O6S
M.W.:
624.76
Type:
Small molecule
AlogP:
3.54
Polar Surface Area:
151.47
HBA:
10
HBD:
4
#RO5 Violations:
1
#Rotatable Bonds:
13
Passes Ro3:
N
QED Weighted:
0.13
DETAILS
CLOSE
ALA1829137 Name:
N-(5-(carbamimidoylcarbamoyl)-2-(3-(4-(2,3,4-trime
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Mol. Formula:
C30H38N6O6S
M.W.:
610.74
Type:
Small molecule
AlogP:
3.24
Polar Surface Area:
151.47
HBA:
10
HBD:
4
#RO5 Violations:
1
#Rotatable Bonds:
13
Passes Ro3:
N
QED Weighted:
0.13
DETAILS
CLOSE
ALA1829136 Name:
N-(5-(carbamimidoylcarbamoyl)-2-(3-(4-(2,3,4-trime
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Mol. Formula:
C32H38Cl2N6O6
M.W.:
673.60
Type:
Small molecule
AlogP:
4.48
Polar Surface Area:
151.47
HBA:
9
HBD:
4
#RO5 Violations:
1
#Rotatable Bonds:
13
Passes Ro3:
N
QED Weighted:
0.12
DETAILS
CLOSE
ALA1829135 Name:
N-(5-(carbamimidoylcarbamoyl)-2-(3-(4-(2,3,4-trime
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Mol. Formula:
C32H38Cl2N6O6
M.W.:
673.60
Type:
Small molecule
AlogP:
4.48
Polar Surface Area:
151.47
HBA:
9
HBD:
4
#RO5 Violations:
1
#Rotatable Bonds:
13
Passes Ro3:
N
QED Weighted:
0.12
DETAILS
CLOSE
ALA1829134 Name:
N-carbamimidoyl-3-(4-(trifluoromethyl)benzamido)-4
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Mol. Formula:
C33H39F3N6O6
M.W.:
672.71
Type:
Small molecule
AlogP:
4.19
Polar Surface Area:
151.47
HBA:
9
HBD:
4
#RO5 Violations:
1
#Rotatable Bonds:
13
Passes Ro3:
N
QED Weighted:
0.12
DETAILS
CLOSE
ALA1829133 Name:
N-carbamimidoyl-3-(4-methylphenylsulfonamido)-4-(3
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Mol. Formula:
C32H42N6O7S
M.W.:
654.79
Type:
Small molecule
AlogP:
3.03
Polar Surface Area:
168.54
HBA:
10
HBD:
4
#RO5 Violations:
1
#Rotatable Bonds:
14
Passes Ro3:
N
QED Weighted:
0.12
DETAILS
CLOSE
ALA1829132 Name:
N-carbamimidoyl-3-(2-nitrobenzamido)-4-(3-(4-(2,3,
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Mol. Formula:
C32H39N7O8
M.W.:
649.70
Type:
Small molecule
AlogP:
3.08
Polar Surface Area:
194.61
HBA:
11
HBD:
4
#RO5 Violations:
2
#Rotatable Bonds:
14
Passes Ro3:
N
QED Weighted:
0.07
DETAILS
CLOSE
ALA1829131 Name:
N-carbamimidoyl-3-(4-methoxybenzamido)-4-(3-(4-(2,
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Mol. Formula:
C33H42N6O7
M.W.:
634.73
Type:
Small molecule
AlogP:
3.18
Polar Surface Area:
160.70
HBA:
10
HBD:
4
#RO5 Violations:
1
#Rotatable Bonds:
14
Passes Ro3:
N
QED Weighted:
0.12
DETAILS
CLOSE
ALA1829130 Name:
N-carbamimidoyl-3-(4-ethylbenzamido)-4-(3-(4-(2,3,
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Mol. Formula:
C34H44N6O6
M.W.:
632.76
Type:
Small molecule
AlogP:
3.74
Polar Surface Area:
151.47
HBA:
9
HBD:
4
#RO5 Violations:
1
#Rotatable Bonds:
14
Passes Ro3:
N
QED Weighted:
0.12
DETAILS
CLOSE
ALA1829129 Name:
3-benzamido-N-carbamimidoyl-4-(3-(4-(2,3,4-trimeth
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Mol. Formula:
C32H40N6O6
M.W.:
604.71
Type:
Small molecule
AlogP:
3.17
Polar Surface Area:
151.47
HBA:
9
HBD:
4
#RO5 Violations:
1
#Rotatable Bonds:
13
Passes Ro3:
N
QED Weighted:
0.13
DETAILS
CLOSE
ALA1829128 Name:
N-(5-(carbamimidoylcarbamoyl)-2-(2-(4-(2,3,4-trime
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Mol. Formula:
C29H36N6O6S
M.W.:
596.71
Type:
Small molecule
AlogP:
2.85
Polar Surface Area:
151.47
HBA:
10
HBD:
4
#RO5 Violations:
1
#Rotatable Bonds:
12
Passes Ro3:
N
QED Weighted:
0.18
DETAILS
CLOSE
ALA1829127 Name:
N-(5-(carbamimidoylcarbamoyl)-2-(2-(4-(2,3,4-trime
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Mol. Formula:
C30H38N6O6S
M.W.:
610.74
Type:
Small molecule
AlogP:
3.15
Polar Surface Area:
151.47
HBA:
10
HBD:
4
#RO5 Violations:
1
#Rotatable Bonds:
12
Passes Ro3:
N
QED Weighted:
0.18
DETAILS
CLOSE
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