Type:
Small moleculeAlogP:
1.67Polar Surface Area:
329.39HBA:
9HBD:
13#RO5 Violations:
2#Rotatable Bonds:
23Passes Ro3:
NQED Weighted:
0.03DETAILS
Type:
Small moleculeAlogP:
---Polar Surface Area:
---HBA:
---HBD:
---#RO5 Violations:
na#Rotatable Bonds:
---Passes Ro3:
---QED Weighted:
---DETAILS
Type:
Small moleculeAlogP:
5.79Polar Surface Area:
126.18HBA:
8HBD:
2#RO5 Violations:
2#Rotatable Bonds:
17Passes Ro3:
NQED Weighted:
0.11DETAILS
Type:
Small moleculeAlogP:
---Polar Surface Area:
---HBA:
---HBD:
---#RO5 Violations:
na#Rotatable Bonds:
---Passes Ro3:
---QED Weighted:
---DETAILS
Type:
Small moleculeAlogP:
7.36Polar Surface Area:
126.18HBA:
8HBD:
2#RO5 Violations:
2#Rotatable Bonds:
19Passes Ro3:
NQED Weighted:
0.06DETAILS-
Type:
Small moleculeAlogP:
-1.01Polar Surface Area:
270.72HBA:
10HBD:
10#RO5 Violations:
2#Rotatable Bonds:
11Passes Ro3:
NQED Weighted:
0.06DETAILS - ALA3818459
Name:
Doxorubicin 14-(4-thiocarbamoyl)benzoate hydrochlorideMol. Formula:
C35H35ClN2O12SM.W.:
743.19Type:
Small moleculeAlogP:
1.50Polar Surface Area:
238.16HBA:
14HBD:
6#RO5 Violations:
3#Rotatable Bonds:
8Passes Ro3:
NQED Weighted:
0.09DETAILS - ALA3819034
Name:
Doxorubicin 14-(3-allyldisulfanyl)propionate hydrochlorideMol. Formula:
C33H38ClNO12S2M.W.:
740.25Type:
Small moleculeAlogP:
2.51Polar Surface Area:
212.14HBA:
15HBD:
5#RO5 Violations:
2#Rotatable Bonds:
12Passes Ro3:
NQED Weighted:
0.06DETAILS - ALA3818434
Name:
Doxorubicin 14-[2(S)-2-acetylamino-3-allylsulfanyl]propionate hydrochlorideMol. Formula:
C35H41ClN2O13SM.W.:
765.23Type:
Small moleculeAlogP:
0.98Polar Surface Area:
241.24HBA:
15HBD:
6#RO5 Violations:
3#Rotatable Bonds:
12Passes Ro3:
NQED Weighted:
0.07DETAILS -
Type:
Small moleculeAlogP:
4.15Polar Surface Area:
221.37HBA:
17HBD:
5#RO5 Violations:
2#Rotatable Bonds:
10Passes Ro3:
NQED Weighted:
0.06DETAILS - ALA3818938
Name:
Doxorubicin 14-[2-thioxo-1,3-dithiole-4]carboxylate hydrochlorideMol. Formula:
C31H30ClNO12S3M.W.:
740.23Type:
Small moleculeAlogP:
2.72Polar Surface Area:
212.14HBA:
16HBD:
5#RO5 Violations:
2#Rotatable Bonds:
7Passes Ro3:
NQED Weighted:
0.11DETAILS - ALA3819611
Name:
Doxorubicin 14-[4-(3-thioxo-3H-1,2-dithiol-4-yl)]benzoate hydrochlorideMol. Formula:
C37H34ClNO12S3M.W.:
816.33Type:
Small moleculeAlogP:
4.39Polar Surface Area:
212.14HBA:
16HBD:
5#RO5 Violations:
2#Rotatable Bonds:
8Passes Ro3:
NQED Weighted:
0.06DETAILS -
Type:
ProteinAlogP:
---Polar Surface Area:
---HBA:
---HBD:
---#RO5 Violations:
na#Rotatable Bonds:
---Passes Ro3:
---QED Weighted:
---DETAILS - ALA3745893
Name:
2-methylquinolin-8-yl 3-aminopropane-1-sulfonateMol. Formula:
C13H16N2O3SM.W.:
280.35Type:
Small moleculeAlogP:
1.60Polar Surface Area:
82.28HBA:
5HBD:
1#RO5 Violations:
---#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.84DETAILS -
Type:
Small moleculeAlogP:
2.13Polar Surface Area:
111.38HBA:
6HBD:
2#RO5 Violations:
---#Rotatable Bonds:
9Passes Ro3:
NQED Weighted:
0.50DETAILS -
Type:
Small moleculeAlogP:
3.15Polar Surface Area:
85.35HBA:
4HBD:
4#RO5 Violations:
---#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.52DETAILS -
Type:
Small moleculeAlogP:
0.75Polar Surface Area:
183.78HBA:
9HBD:
7#RO5 Violations:
2#Rotatable Bonds:
8Passes Ro3:
NQED Weighted:
0.20DETAILS - (2S)-2-[(2S)-5-carbamimidamido-2-{[(2S)-1-[(2S)-5-carbamimidamido-2-[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-(1H-indol-3-yl)-2-[2-(thiophen-2-yl)acetamido]propanamido]propanamido]pentanoyl]pyrrolidin-2-yl]formamido}pentanamido]butanediamide
Name:
Show More⌵Mol. Formula:
C47H62FN15O8SM.W.:
1016.17Type:
Small moleculeAlogP:
---Polar Surface Area:
---HBA:
---HBD:
---#RO5 Violations:
na#Rotatable Bonds:
---Passes Ro3:
---QED Weighted:
---DETAILS -
Type:
Small moleculeAlogP:
---Polar Surface Area:
---HBA:
---HBD:
---#RO5 Violations:
na#Rotatable Bonds:
---Passes Ro3:
---QED Weighted:
---DETAILS -
Type:
Small moleculeAlogP:
---Polar Surface Area:
---HBA:
---HBD:
---#RO5 Violations:
na#Rotatable Bonds:
---Passes Ro3:
---QED Weighted:
---DETAILS
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