LigandBoxID:KSH2016-00677304-01

SMILES: C=CCN2CCN(C1CCN(S(c3ccccc3CC)(=O)=O)CC1)C(C2=O)=O

2D 3D

SDF file MOL2 file

Compound ID of the source

Kishida2016
KS122-0731827

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C20H27N3O4S 405.518 0 0
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
4 0 -1.1336 -9.7491
LOGS LOGP    
-4.5224 2.2408    

Links to the same SMILES compounds

ZINC ZINC64835512

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