LigandBoxID:KSH2016-02121789-01

SMILES: OC(c4cc(c(cc4Sc2ccccn2)Sc3ccccn3)S(N1CCOCC1)(=O)=O)=O

2D 3D

SDF file MOL2 file

Compound ID of the source

Kishida2016
KS122-2325402

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C21H18N3O5S3 488.586 -1 0
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
7 0 1.3334 -4.9440
LOGS LOGP    
-4.9186 1.4631    

Links to the same SMILES compounds

LIGANDBOX HTS1610-00888485
CHEMBL CHEMBL1305579
ZINC ZINC06328214
PUBCHEM 2261547 40605769

Links to the another version LigandBox compounds (same SMILES)

201710 HTS1710-00614952

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