LigandBoxID:KSH2016-00598268-01

SMILES: CCn2cc(c4ccccc42)C=C3C(NC(N(c1ccccc1F)C3=O)=S)=O

2D 3D

SDF file MOL2 file

Compound ID of the source

Kishida2016
KS122-0648062

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C21H16N3O2FS 393.441 0 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
2 0 -1.6808 -8.4343
LOGS LOGP    
-8.8234 4.0093    

Links to the same SMILES compounds

LIGANDBOX HTS1610-03776032 KSH2016-01810664
ZINC ZINC02278963
PUBCHEM 1903357 1903358 4221662

Links to the another version LigandBox compounds (same SMILES)

201710 HTS1710-02591511

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