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ALA4536333 Name:
6-amino-N-((S)-1-(2-(N-((S)-1,6-diamino-1-oxohexan
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Mol. Formula:
C53H96N20O10S2
M.W.:
1237.61
Type:
Unknown
AlogP:
---
Polar Surface Area:
---
HBA:
---
HBD:
---
#RO5 Violations:
na
#Rotatable Bonds:
---
Passes Ro3:
---
QED Weighted:
---
DETAILS
CLOSE
ALA4440335 Name:
6-amino-N-(2-((S)-2-(N-(2-aminoethyl)-5-((3aS,4S,6
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Mol. Formula:
C56H90F15N19O17S
M.W.:
1618.49
Type:
Unknown
AlogP:
---
Polar Surface Area:
---
HBA:
---
HBD:
---
#RO5 Violations:
na
#Rotatable Bonds:
---
Passes Ro3:
---
QED Weighted:
---
DETAILS
CLOSE
ALA3188921 Name:
SID144089633
Mol. Formula:
C20H24N2O8S
M.W.:
452.49
Type:
Small molecule
AlogP:
0.17
Polar Surface Area:
136.15
HBA:
8
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.37
DETAILS
CLOSE
ALA3188010 Name:
SID144097034
Mol. Formula:
C26H29N3O7
M.W.:
495.53
Type:
Small molecule
AlogP:
2.57
Polar Surface Area:
115.43
HBA:
7
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.66
DETAILS
CLOSE
ALA3186042 Name:
SID144097197
Mol. Formula:
C23H28N4O5S
M.W.:
472.57
Type:
Small molecule
AlogP:
2.69
Polar Surface Area:
109.86
HBA:
7
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.67
DETAILS
CLOSE
ALA3185799 Name:
SID144089635
Mol. Formula:
C23H23N3O4S
M.W.:
437.52
Type:
Small molecule
AlogP:
2.85
Polar Surface Area:
99.34
HBA:
4
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.61
DETAILS
CLOSE
ALA3185439 Name:
SID121283576
Cas Number:
39863-14-4
Mol. Formula:
C13H10Br2O4S2
M.W.:
454.16
Type:
Small molecule
AlogP:
3.42
Polar Surface Area:
68.28
HBA:
4
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.71
DETAILS
CLOSE
ALA3184374 Name:
SID144089634
Mol. Formula:
C17H22N2O4S
M.W.:
350.44
Type:
Small molecule
AlogP:
1.61
Polar Surface Area:
83.55
HBA:
4
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.84
DETAILS
CLOSE
ALA3184030 Name:
SID144097032
Mol. Formula:
C27H34N4O5
M.W.:
494.59
Type:
Small molecule
AlogP:
3.48
Polar Surface Area:
109.00
HBA:
5
HBD:
3
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.57
DETAILS
CLOSE
ALA3183312 Name:
SID143472125
Mol. Formula:
C28H34F3N3O4
M.W.:
533.59
Type:
Small molecule
AlogP:
5.05
Polar Surface Area:
56.15
HBA:
4
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.52
DETAILS
CLOSE
ALA3182580 Name:
SID144097095
Cas Number:
1446021-84-6
Mol. Formula:
C34H32N4O4
M.W.:
560.65
Type:
Small molecule
AlogP:
4.79
Polar Surface Area:
101.49
HBA:
6
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.31
DETAILS
CLOSE
ALA3182202 Name:
SID121283577
Cas Number:
2394-04-9
Mol. Formula:
C13H10Br2O4S2
M.W.:
454.16
Type:
Small molecule
AlogP:
3.42
Polar Surface Area:
68.28
HBA:
4
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.71
DETAILS
CLOSE
ALA449066 Name:
(2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS,Z)-10-hydro
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Mol. Formula:
C39H54O6
M.W.:
618.86
Type:
Small molecule
AlogP:
8.21
Polar Surface Area:
104.06
HBA:
5
HBD:
3
#RO5 Violations:
2
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.22
DETAILS
CLOSE
ALA503336 Name:
(4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS,E)-10-hydroxy-
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Mol. Formula:
C40H56O6
M.W.:
632.88
Type:
Small molecule
AlogP:
8.60
Polar Surface Area:
104.06
HBA:
5
HBD:
3
#RO5 Violations:
2
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.21
DETAILS
CLOSE
ALA506008 Name:
3-beta-hydroxy-27-p-(Z)-coumaroyloxyurs-12-en-28-o
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Mol. Formula:
C39H54O5
M.W.:
602.86
Type:
Small molecule
AlogP:
8.45
Polar Surface Area:
94.83
HBA:
4
HBD:
3
#RO5 Violations:
2
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.23
DETAILS
CLOSE
Type:
Small molecule
AlogP:
8.45
Polar Surface Area:
94.83
HBA:
4
HBD:
3
#RO5 Violations:
2
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.23
DETAILS
CLOSE
ALA509592 Name:
3-beta-hydroxy-27-p-(Z)-coumaroyloxyolean-12-en-28
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Mol. Formula:
C39H54O5
M.W.:
602.86
Type:
Small molecule
AlogP:
8.59
Polar Surface Area:
94.83
HBA:
4
HBD:
3
#RO5 Violations:
2
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.23
DETAILS
CLOSE
ALA509753 Name:
3-beta-hydroxy-27-p-(E)-coumaroyloxyolean-12-en-28
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Mol. Formula:
C39H54O5
M.W.:
602.86
Type:
Small molecule
AlogP:
8.59
Polar Surface Area:
94.83
HBA:
4
HBD:
3
#RO5 Violations:
2
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.23
DETAILS
CLOSE
ALA505952 Name:
3-beta-hydroxy-27-(Z)-feruloyloxyurs-12-en-28-oic
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Mol. Formula:
C40H56O6
M.W.:
632.88
Type:
Small molecule
AlogP:
8.46
Polar Surface Area:
104.06
HBA:
5
HBD:
3
#RO5 Violations:
2
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.21
DETAILS
CLOSE
ALA446274 Name:
3-beta-hydroxy-27-(E)-feruloyloxyurs-12-en-28-oic
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Mol. Formula:
C40H56O6
M.W.:
632.88
Type:
Small molecule
AlogP:
8.46
Polar Surface Area:
104.06
HBA:
5
HBD:
3
#RO5 Violations:
2
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.21
DETAILS
CLOSE
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