LigandBoxID:KSH2016-01024062-01

SMILES: COCCN(S(c2ccccc2)(=O)=O)CC(N(C4CCN(C(Nc1ccccc1)=O)CC4)Cc3ccc(cc3)C)=O

2D 3D

SDF file MOL2 file

Compound ID of the source

Kishida2016
KS122-1104968

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C31H38N4O5S 578.733 0 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
5 0 -1.0608 -8.7446
LOGS LOGP    
-6.9249 3.3763    

Links to the same SMILES compounds

PUBCHEM 46108160

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