Type:
Small moleculeAlogP:
2.86Polar Surface Area:
69.28HBA:
6HBD:
1#RO5 Violations:
---#Rotatable Bonds:
7Passes Ro3:
NQED Weighted:
0.50DETAILS
ALA4290762Name:
3-(2,3-dihydroxypropyl)-6,7-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-oneMol. Formula:
C21H19N3O3M.W.:
361.40Type:
Small moleculeAlogP:
2.21Polar Surface Area:
80.28HBA:
6HBD:
2#RO5 Violations:
---#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.57DETAILS
Type:
Small moleculeAlogP:
2.97Polar Surface Area:
80.28HBA:
6HBD:
2#RO5 Violations:
---#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.50DETAILS
Type:
Small moleculeAlogP:
3.63Polar Surface Area:
69.28HBA:
6HBD:
1#RO5 Violations:
---#Rotatable Bonds:
7Passes Ro3:
NQED Weighted:
0.43DETAILS
Type:
Small moleculeAlogP:
2.17Polar Surface Area:
41.46HBA:
3HBD:
1#RO5 Violations:
---#Rotatable Bonds:
1Passes Ro3:
YQED Weighted:
0.78DETAILS-
Type:
Small moleculeAlogP:
1.79Polar Surface Area:
38.05HBA:
1HBD:
2#RO5 Violations:
---#Rotatable Bonds:
1Passes Ro3:
YQED Weighted:
0.65DETAILS -
Type:
Small moleculeAlogP:
3.42Polar Surface Area:
50.69HBA:
3HBD:
1#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.63DETAILS -
Type:
Small moleculeAlogP:
1.50Polar Surface Area:
67.15HBA:
2HBD:
3#RO5 Violations:
---#Rotatable Bonds:
1Passes Ro3:
NQED Weighted:
0.62DETAILS - ALA3247968
Name:
1-Adamantyl-3-[(4-aminophenyl)sulfonyl]thioureaMol. Formula:
C17H23N3O2S2M.W.:
365.52Type:
Small moleculeAlogP:
2.39Polar Surface Area:
84.22HBA:
4HBD:
3#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.57DETAILS - ALA3247967
Name:
1-Adamantyl-3-[(4-acetamidophenyl)sulfonyl]thioureaMol. Formula:
C19H25N3O3S2M.W.:
407.56Type:
Small moleculeAlogP:
2.77Polar Surface Area:
87.30HBA:
4HBD:
3#RO5 Violations:
---#Rotatable Bonds:
4Passes Ro3:
NQED Weighted:
0.67DETAILS - ALA3247966
Name:
N-[(1-adamantylamino)carbonothioyl]-4-methylbenzenesulfonamideMol. Formula:
C18H24N2O2S2M.W.:
364.54Type:
Small moleculeAlogP:
3.12Polar Surface Area:
58.20HBA:
3HBD:
2#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.81DETAILS - ALA3247965
Name:
diethyl(1-adamantylamino)carbonothioylamidophosphateMol. Formula:
C15H27N2O3PSM.W.:
346.43Type:
Small moleculeAlogP:
3.60Polar Surface Area:
59.59HBA:
4HBD:
2#RO5 Violations:
---#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.57DETAILS - ALA3247964
Name:
phenyl(1-adamantylamino)carbonothioylcarbamateMol. Formula:
C18H22N2O2SM.W.:
330.45Type:
Small moleculeAlogP:
3.62Polar Surface Area:
50.36HBA:
3HBD:
2#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.81DETAILS -
Type:
Small moleculeAlogP:
2.58Polar Surface Area:
50.36HBA:
3HBD:
2#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
YQED Weighted:
0.76DETAILS -
Type:
Small moleculeAlogP:
-6.08Polar Surface Area:
261.72HBA:
13HBD:
10#RO5 Violations:
2#Rotatable Bonds:
8Passes Ro3:
NQED Weighted:
0.16DETAILS -
Type:
Small moleculeAlogP:
-2.25Polar Surface Area:
156.55HBA:
7HBD:
6#RO5 Violations:
1#Rotatable Bonds:
7Passes Ro3:
NQED Weighted:
0.29DETAILS -
Type:
Small moleculeAlogP:
-2.25Polar Surface Area:
156.55HBA:
7HBD:
6#RO5 Violations:
1#Rotatable Bonds:
7Passes Ro3:
NQED Weighted:
0.29DETAILS -
Type:
Small moleculeAlogP:
-3.22Polar Surface Area:
165.78HBA:
8HBD:
6#RO5 Violations:
1#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.29DETAILS -
Type:
Small moleculeAlogP:
4.26Polar Surface Area:
77.84HBA:
4HBD:
2#RO5 Violations:
---#Rotatable Bonds:
7Passes Ro3:
NQED Weighted:
0.52DETAILS - ALA498902
Name:
4-(4-cyclohexylphenyl)-2-hydroxy-4-oxobut-2-enoic acidMol. Formula:
C16H18O4M.W.:
274.32Type:
Small moleculeAlogP:
3.44Polar Surface Area:
74.60HBA:
3HBD:
2#RO5 Violations:
---#Rotatable Bonds:
4Passes Ro3:
NQED Weighted:
0.50DETAILS
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