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ALA5282446 Name:
(2R,3R,4R,5S)-5-((R)-2-amino-1-(((2R,3R,4R)-3,4-di
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Mol. Formula:
C34H51N5O13
M.W.:
737.80
Type:
---
AlogP:
-0.49
Polar Surface Area:
259.83
HBA:
14
HBD:
6
#RO5 Violations:
3
#Rotatable Bonds:
17
Passes Ro3:
N
QED Weighted:
0.09
DETAILS
CLOSE
ALA5277991 Name:
(2R,3R,4R,5S)-2-((1R)-2-amino-1-((3S,4R,5R)-5-(2,4
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Mol. Formula:
C23H24F2N4O11
M.W.:
570.46
Type:
---
AlogP:
-2.44
Polar Surface Area:
224.66
HBA:
12
HBD:
6
#RO5 Violations:
3
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.20
DETAILS
CLOSE
ALA5284944 Name:
(2R,3R,4R,5S)-5-((R)-2-amino-1-(((2R,3R,4R)-3,4-di
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Mol. Formula:
C39H61N5O13
M.W.:
807.94
Type:
---
AlogP:
1.46
Polar Surface Area:
259.83
HBA:
14
HBD:
6
#RO5 Violations:
3
#Rotatable Bonds:
22
Passes Ro3:
N
QED Weighted:
0.07
DETAILS
CLOSE
ALA4099328 Name:
2-Cyclohexylsulfanyl-5-(3,5-dinitrophenyl)-1,3,4-o
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Mol. Formula:
C14H14N4O5S
M.W.:
350.36
Type:
Small molecule
AlogP:
3.98
Polar Surface Area:
125.20
HBA:
8
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.59
DETAILS
CLOSE
ALA4097436 Name:
5-[(4-Chlorobenzyl)sulfanyl]-1-(3,5-dinitrophenyl)
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Mol. Formula:
C14H9ClN6O4S
M.W.:
392.78
Type:
Small molecule
AlogP:
3.42
Polar Surface Area:
129.88
HBA:
9
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.35
DETAILS
CLOSE
ALA4097119 Name:
2-((3,5-Dinitrobenzyl)sulfanyl)-5-(3-(piperidin-1-
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Mol. Formula:
C17H21N5O5S
M.W.:
407.45
Type:
Small molecule
AlogP:
3.60
Polar Surface Area:
128.44
HBA:
9
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
9
Passes Ro3:
N
QED Weighted:
0.35
DETAILS
CLOSE
ALA4095835 Name:
2-((4-Chlorobenzyl)sulfanyl)-5-(3-nitro-5-(trifluo
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Mol. Formula:
C16H9ClF3N3O3S
M.W.:
415.78
Type:
Small molecule
AlogP:
5.61
Polar Surface Area:
82.06
HBA:
6
HBD:
---
#RO5 Violations:
1
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.31
DETAILS
CLOSE
ALA4095824 Name:
N-(3-(5-(benzylsulfanyl)-1,3,4-oxadiazol-2-yl)-5-n
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Mol. Formula:
C17H14N4O4S
M.W.:
370.39
Type:
Small molecule
AlogP:
3.90
Polar Surface Area:
111.16
HBA:
7
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.40
DETAILS
CLOSE
ALA4094957 Name:
5-(3,5-Dinitrophenyl)-1,3,4-oxadiazole-2-thiol
Mol. Formula:
C8H4N4O5S
M.W.:
268.21
Type:
Small molecule
AlogP:
1.84
Polar Surface Area:
125.20
HBA:
8
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.51
DETAILS
CLOSE
ALA4094514 Name:
2-(3,5-Dinitrophenyl)-5-((3-(morpholine-4-yl)propy
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Mol. Formula:
C15H17N5O6S
M.W.:
395.40
Type:
Small molecule
AlogP:
2.37
Polar Surface Area:
137.67
HBA:
10
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.28
DETAILS
CLOSE
ALA4104413 Name:
2-[(2,4-Dichlorobenzyl)sulfanyl]-5-(3,5-dinitrophe
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Mol. Formula:
C15H8Cl2N4O5S
M.W.:
427.23
Type:
Small molecule
AlogP:
5.15
Polar Surface Area:
125.20
HBA:
8
HBD:
---
#RO5 Violations:
1
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.30
DETAILS
CLOSE
ALA4103592 Name:
2-(Benzylsulfanyl)-5-(3-nitro-5-(trifluoromethyl)p
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Mol. Formula:
C16H10F3N3O3S
M.W.:
381.33
Type:
Small molecule
AlogP:
4.96
Polar Surface Area:
82.06
HBA:
6
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.35
DETAILS
CLOSE
ALA4103580 Name:
N-(3-(5-((4-chlorobenzyl)sulfanyl)-1,3,4-oxadiazol
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Mol. Formula:
C17H13ClN4O4S
M.W.:
404.84
Type:
Small molecule
AlogP:
4.55
Polar Surface Area:
111.16
HBA:
7
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.36
DETAILS
CLOSE
ALA4102544 Name:
2-((3-(4-Benzylpiperazin-1-yl)propyl)sulfanyl)-5-(
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Mol. Formula:
C22H24N6O5S
M.W.:
484.54
Type:
Small molecule
AlogP:
3.85
Polar Surface Area:
131.68
HBA:
10
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
10
Passes Ro3:
N
QED Weighted:
0.18
DETAILS
CLOSE
ALA4102258 Name:
2-(5-(4-Benzylpiperazin-1-yl)pentyl)-5-((3,5-dinit
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Mol. Formula:
C25H30N6O5S
M.W.:
526.62
Type:
Small molecule
AlogP:
4.71
Polar Surface Area:
131.68
HBA:
10
HBD:
---
#RO5 Violations:
1
#Rotatable Bonds:
13
Passes Ro3:
N
QED Weighted:
0.13
DETAILS
CLOSE
ALA4102014 Name:
2-[(2-Chlorobenzyl)sulfanyl]-5-(3,5-dinitrophenyl)
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Mol. Formula:
C15H9ClN4O5S
M.W.:
392.78
Type:
Small molecule
AlogP:
4.50
Polar Surface Area:
125.20
HBA:
8
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.34
DETAILS
CLOSE
ALA4101143 Name:
3-(5-((4-Chlorobenzyl)sulfanyl)-1,3,4-oxadiazol-2-
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Mol. Formula:
C15H11ClN4O3S
M.W.:
362.80
Type:
Small molecule
AlogP:
4.17
Polar Surface Area:
108.08
HBA:
7
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.31
DETAILS
CLOSE
ALA4100179 Name:
N-(3-nitro-5-(5-((4-nitrobenzyl)sulfanyl)-1,3,4-ox
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Mol. Formula:
C17H13N5O6S
M.W.:
415.39
Type:
Small molecule
AlogP:
3.80
Polar Surface Area:
154.30
HBA:
9
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.34
DETAILS
CLOSE
ALA4094283 Name:
5-(3,5-Dinitrophenyl)-2-[(4-nitrobenzyl)sulfanyl]-
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Mol. Formula:
C15H9N5O7S
M.W.:
403.33
Type:
Small molecule
AlogP:
3.75
Polar Surface Area:
168.34
HBA:
10
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.32
DETAILS
CLOSE
ALA4093390 Name:
3-(5-(Benzylsulfanyl)-1,3,4-oxadiazol-2-yl)-5-nitr
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Mol. Formula:
C15H12N4O3S
M.W.:
328.35
Type:
Small molecule
AlogP:
3.52
Polar Surface Area:
108.08
HBA:
7
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.33
DETAILS
CLOSE
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