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ALA4878062 Name:
(3aS,9aR,10aS,10bS,E)-9a-Methyl-3-methylene-2-oxo-
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Mol. Formula:
C25H25NO5
M.W.:
419.48
Type:
Unknown
AlogP:
4.15
Polar Surface Area:
78.02
HBA:
6
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.32
DETAILS
CLOSE
ALA4878027 Name:
4-(3-(2-(4-chlorophenylamino)-4-(dimethylamino)thi
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Mol. Formula:
C23H23BClN3O5S
M.W.:
499.79
Type:
Unknown
AlogP:
---
Polar Surface Area:
---
HBA:
---
HBD:
---
#RO5 Violations:
na
#Rotatable Bonds:
---
Passes Ro3:
---
QED Weighted:
---
DETAILS
CLOSE
ALA4875150 Name:
((3aS,9aR,10aS,10bS,E)-9a-Methyl-3-methylene-2-oxo
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Mol. Formula:
C25H24BrNO5
M.W.:
498.37
Type:
Unknown
AlogP:
4.91
Polar Surface Area:
78.02
HBA:
6
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.26
DETAILS
CLOSE
ALA5286069 Name:
Micheliolide
Mol. Formula:
C15H20O3
M.W.:
248.32
Type:
---
AlogP:
2.36
Polar Surface Area:
46.53
HBA:
3
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
---
Passes Ro3:
Y
QED Weighted:
0.41
DETAILS
CLOSE
ALA4866241 Name:
4-(3-ethoxy-2-(2-(4-fluorophenylamino)-4-phenylthi
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Mol. Formula:
C27H22BFN2O5S
M.W.:
516.36
Type:
Unknown
AlogP:
---
Polar Surface Area:
---
HBA:
---
HBD:
---
#RO5 Violations:
na
#Rotatable Bonds:
---
Passes Ro3:
---
QED Weighted:
---
DETAILS
CLOSE
ALA5288302 Name:
1-butyl-2-(3-(1-butyl-5,6-dichloro-3-pentyl-1H-ben
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Mol. Formula:
C35H48Cl4N4
M.W.:
666.61
Type:
---
AlogP:
11.96
Polar Surface Area:
12.96
HBA:
4
HBD:
---
#RO5 Violations:
2
#Rotatable Bonds:
16
Passes Ro3:
N
QED Weighted:
0.17
DETAILS
CLOSE
ALA4859336 Name:
4-(3-(4-(dimethylamino)-2-(phenylamino)thiazol-5-y
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Mol. Formula:
C23H24BN3O5S
M.W.:
465.34
Type:
Unknown
AlogP:
---
Polar Surface Area:
---
HBA:
---
HBD:
---
#RO5 Violations:
na
#Rotatable Bonds:
---
Passes Ro3:
---
QED Weighted:
---
DETAILS
CLOSE
ALA1089962 Name:
fructose-1,6-bis-phosphate
Mol. Formula:
C6H14O12P2
M.W.:
340.11
Type:
Small molecule
AlogP:
-2.99
Polar Surface Area:
203.44
HBA:
8
HBD:
7
#RO5 Violations:
1
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.24
DETAILS
CLOSE
ALA1091760 Name:
3-(4-(2,6-difluoro-4-methoxyphenylsulfonyl)piperaz
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Mol. Formula:
C17H19F2N3O5S2
M.W.:
447.49
Type:
Small molecule
AlogP:
1.25
Polar Surface Area:
110.01
HBA:
6
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.69
DETAILS
CLOSE
ALA1088762 Name:
1-(2,3-dihydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-4-
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Cas Number:
562867-96-3
Mol. Formula:
C19H22N2O7S2
M.W.:
454.53
Type:
Small molecule
AlogP:
1.16
Polar Surface Area:
102.45
HBA:
7
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.67
DETAILS
CLOSE
ALA1082815 Name:
2-Methylsulfinyl-4-methyl-6-[(3-hydroxyphenyl)meth
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Cas Number:
1222535-34-3
Mol. Formula:
C17H15N3O3S2
M.W.:
373.46
Type:
Small molecule
AlogP:
2.44
Polar Surface Area:
83.11
HBA:
7
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.56
DETAILS
CLOSE
ALA4868167 Name:
4-(3-(4-(dimethylamino)-2-(4-methoxyphenylamino)th
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Mol. Formula:
C24H26BN3O6S
M.W.:
495.37
Type:
Unknown
AlogP:
---
Polar Surface Area:
---
HBA:
---
HBD:
---
#RO5 Violations:
na
#Rotatable Bonds:
---
Passes Ro3:
---
QED Weighted:
---
DETAILS
CLOSE
ALA1604678 Name:
SID49640969
Cas Number:
612049-72-6
Mol. Formula:
C18H20N2O2
M.W.:
296.37
Type:
Small molecule
AlogP:
4.03
Polar Surface Area:
36.28
HBA:
4
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.69
DETAILS
CLOSE
ALA1604603 Name:
SID7976598
Mol. Formula:
C19H21NO3
M.W.:
311.38
Type:
Small molecule
AlogP:
3.15
Polar Surface Area:
66.40
HBA:
2
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.84
DETAILS
CLOSE
ALA1604544 Name:
SID24803082
Cas Number:
342779-24-2
Mol. Formula:
C12H14N2O4S4
M.W.:
378.52
Type:
Small molecule
AlogP:
1.50
Polar Surface Area:
74.76
HBA:
6
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.81
DETAILS
CLOSE
ALA1604456 Name:
SID24791136
Mol. Formula:
C12H11FN2O2S
M.W.:
266.30
Type:
Small molecule
AlogP:
3.44
Polar Surface Area:
51.22
HBA:
4
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
2
Passes Ro3:
N
QED Weighted:
0.91
DETAILS
CLOSE
ALA1604258 Name:
SID843998
Mol. Formula:
C21H20N4O6S2
M.W.:
488.55
Type:
Small molecule
AlogP:
2.21
Polar Surface Area:
134.97
HBA:
10
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.42
DETAILS
CLOSE
ALA1604032 Name:
SID24796667
Mol. Formula:
C18H20N2OS
M.W.:
312.44
Type:
Small molecule
AlogP:
4.71
Polar Surface Area:
33.29
HBA:
2
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.80
DETAILS
CLOSE
ALA1603741 Name:
SID47200386
Mol. Formula:
C16H29NO2
M.W.:
267.41
Type:
Small molecule
AlogP:
3.23
Polar Surface Area:
29.54
HBA:
2
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.72
DETAILS
CLOSE
ALA1603542 Name:
SID4249415
Mol. Formula:
C24H22N4O3S
M.W.:
446.53
Type:
Small molecule
AlogP:
3.66
Polar Surface Area:
74.48
HBA:
6
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.48
DETAILS
CLOSE
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