LigandBoxID:KSH2016-00283766-01

SMILES: CCc1cccc(c1NC(CSc2nnc(n2C)Cc4cccc3ccccc43)=O)CC

2D 3D

SDF file MOL2 file

Compound ID of the source

Kishida2016
KS122-0305518

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C26H28N4OS 444.602 0 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
3 0 -0.4791 -8.4095
LOGS LOGP    
-8.8224 6.3345    

Links to the same SMILES compounds

LIGANDBOX HTS1610-03720136
ZINC ZINC01143209
PUBCHEM 1315462

Links to the another version LigandBox compounds (same SMILES)

201710 HTS1710-02547102

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