LigandBoxID:PDB_0W1

SMILES: OC(c1cc2C(NN(c2s1)C)C)=O

2D 3D

SDF file MOL2 file

Compound ID of the source

PDB_LIGAND
0W1(PDBeCHEM) 0W1(ChemComp)

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C8H7N2O2S 195.221 -1 0
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
3 0 3.6391 -4.8251
LOGS LOGP    
-1.6912 1.0262    

Links to the same SMILES compounds

LIGANDBOX HTS1410-00063083


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