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ALA5283805 Name:
(3S)-2-(3-sulfanylpropanoyl)-1,3,4,9-tetrahydropyr
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Mol. Formula:
C15H16N2O3S
M.W.:
304.37
Type:
---
AlogP:
1.83
Polar Surface Area:
73.40
HBA:
3
HBD:
3
#RO5 Violations:
---
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.76
DETAILS
CLOSE
ALA5282443 Name:
(2S,3S)-2-[[(2S)-2-[[(2S)-2-(benzyloxycarbonylamin
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Mol. Formula:
C29H35N5O6
M.W.:
549.63
Type:
---
AlogP:
2.59
Polar Surface Area:
162.51
HBA:
6
HBD:
5
#RO5 Violations:
1
#Rotatable Bonds:
14
Passes Ro3:
N
QED Weighted:
0.21
DETAILS
CLOSE
ALA5281720 Name:
(4S,7S,12bR)-6-oxo-7-[(2-sulfanylacetyl)amino]-2,3
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Mol. Formula:
C17H20N2O4S
M.W.:
348.42
Type:
---
AlogP:
1.16
Polar Surface Area:
86.71
HBA:
4
HBD:
3
#RO5 Violations:
---
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.72
DETAILS
CLOSE
ALA5279614 Name:
(2S)-2-[[(4S)-2-(carboxymethyl)-3-oxo-4,5-dihydro-
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Mol. Formula:
C22H24N2O5
M.W.:
396.44
Type:
---
AlogP:
1.70
Polar Surface Area:
106.94
HBA:
4
HBD:
3
#RO5 Violations:
---
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.63
DETAILS
CLOSE
ALA5287967 Name:
(1S)-2-[(2S)-2-[[(1S)-1-carboxy-3-phenyl-propyl]am
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Mol. Formula:
C23H26N2O5
M.W.:
410.47
Type:
---
AlogP:
2.26
Polar Surface Area:
106.94
HBA:
4
HBD:
3
#RO5 Violations:
---
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.62
DETAILS
CLOSE
ALA1161022 Name:
2-[(2S)-2-carboxypyrrolidin-1-yl]-1-methyl-2-oxoet
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Mol. Formula:
C8H15N2O6P
M.W.:
266.19
Type:
Small molecule
AlogP:
-0.87
Polar Surface Area:
127.17
HBA:
3
HBD:
4
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.49
DETAILS
CLOSE
ALA2296619 Name:
2-[2-{4-2'-(Tetrazol-4-yl)-biphenyl}-piperazin-1-y
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Mol. Formula:
C22H28N6O2
M.W.:
408.51
Type:
Small molecule
AlogP:
1.66
Polar Surface Area:
90.40
HBA:
7
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
9
Passes Ro3:
N
QED Weighted:
0.52
DETAILS
CLOSE
ALA5275273 Name:
rac-(2S)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]-3,
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Mol. Formula:
C14H17NO3S
M.W.:
279.36
Type:
---
AlogP:
1.98
Polar Surface Area:
57.61
HBA:
3
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
3
Passes Ro3:
Y
QED Weighted:
0.83
DETAILS
CLOSE
ALA5272875 Name:
(S)-3-((S)-3-mercapto-2-methylpropanoyl)thiazolidi
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Mol. Formula:
C8H13NO3S2
M.W.:
235.33
Type:
---
AlogP:
0.54
Polar Surface Area:
57.61
HBA:
4
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.70
DETAILS
CLOSE
ALA5272537 Name:
(4S,7S,12bR)-7-[[(1S)-1-carboxy-3-phenyl-propyl]am
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Mol. Formula:
C25H28N2O5
M.W.:
436.51
Type:
---
AlogP:
2.79
Polar Surface Area:
106.94
HBA:
4
HBD:
3
#RO5 Violations:
---
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.62
DETAILS
CLOSE
ALA5267769 Name:
(1S)-2-[(2S)-2-[[(1S)-1-carboxy-3-phenyl-propyl]am
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Mol. Formula:
C22H24N2O5
M.W.:
396.44
Type:
---
AlogP:
2.22
Polar Surface Area:
106.94
HBA:
4
HBD:
3
#RO5 Violations:
---
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.63
DETAILS
CLOSE
ALA5266415 Name:
(2S)-4-methyl-2-[(6S,7S)-5-oxo-7-phenyl-6-[[(2S)-3
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Mol. Formula:
C26H32N2O5S
M.W.:
484.62
Type:
---
AlogP:
3.11
Polar Surface Area:
95.94
HBA:
5
HBD:
3
#RO5 Violations:
---
#Rotatable Bonds:
9
Passes Ro3:
N
QED Weighted:
0.48
DETAILS
CLOSE
ALA5220968 Name:
rac-((S)-1-carboxy-2-(1-(3,5-dichlorobenzyl)-1H-im
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Mol. Formula:
C19H23Cl2N3O4
M.W.:
428.32
Type:
---
AlogP:
3.32
Polar Surface Area:
104.45
HBA:
5
HBD:
3
#RO5 Violations:
---
#Rotatable Bonds:
10
Passes Ro3:
N
QED Weighted:
0.54
DETAILS
CLOSE
ALA5220314 Name:
(2R)-2-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)
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Cas Number:
305335-29-9
Mol. Formula:
C19H23Cl2N3O4
M.W.:
428.32
Type:
---
AlogP:
3.32
Polar Surface Area:
104.45
HBA:
5
HBD:
3
#RO5 Violations:
---
#Rotatable Bonds:
10
Passes Ro3:
N
QED Weighted:
0.54
DETAILS
CLOSE
ALA5207978 Name:
Aceneoherqueinone A
Mol. Formula:
C22H22O8
M.W.:
414.41
Type:
---
AlogP:
1.26
Polar Surface Area:
138.20
HBA:
8
HBD:
3
#RO5 Violations:
---
#Rotatable Bonds:
2
Passes Ro3:
N
QED Weighted:
0.62
DETAILS
CLOSE
ALA5177969 Name:
Aceneoherqueinone B
Mol. Formula:
C22H22O8
M.W.:
414.41
Type:
---
AlogP:
1.26
Polar Surface Area:
138.20
HBA:
8
HBD:
3
#RO5 Violations:
---
#Rotatable Bonds:
2
Passes Ro3:
N
QED Weighted:
0.62
DETAILS
CLOSE
ALA5092782 Name:
Mol. Formula:
C104H132N16O28
M.W.:
2054.28
Type:
Unknown
AlogP:
---
Polar Surface Area:
---
HBA:
---
HBD:
---
#RO5 Violations:
na
#Rotatable Bonds:
---
Passes Ro3:
---
QED Weighted:
---
DETAILS
CLOSE
ALA4462603 Name:
(3S)-3-acetamido-4-[[(2S)-2-carboxy-3-[1-[[(1S)-1-
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Mol. Formula:
C25H33N3O10
M.W.:
535.55
Type:
Unknown
AlogP:
0.25
Polar Surface Area:
219.43
HBA:
7
HBD:
7
#RO5 Violations:
2
#Rotatable Bonds:
14
Passes Ro3:
N
QED Weighted:
0.17
DETAILS
CLOSE
ALA4294217 Name:
(4S,7S,10aS)-4-[[(2S)-2-[[(1S)-2-[[(4S,7S,10aS)-7-
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Mol. Formula:
C38H46N4O8S4
M.W.:
815.07
Type:
Small molecule
AlogP:
4.42
Polar Surface Area:
173.42
HBA:
10
HBD:
4
#RO5 Violations:
1
#Rotatable Bonds:
13
Passes Ro3:
N
QED Weighted:
0.21
DETAILS
CLOSE
ALA4248427 Name:
(R)-1-((S)-3-mercapto-2-methylpropanoyl)-3,3-dimet
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Mol. Formula:
C10H19NO3SSi
M.W.:
261.42
Type:
Small molecule
AlogP:
---
Polar Surface Area:
---
HBA:
---
HBD:
---
#RO5 Violations:
na
#Rotatable Bonds:
---
Passes Ro3:
---
QED Weighted:
---
DETAILS
CLOSE
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