LigandBoxID:D04434

NAME:Heteronium bromide
SMILES: O=C(C(c2sccc2)(c1ccccc1)O)OC3CCN(C3)(C)C

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D04434

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C18H22NO3S 332.443 1 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
3 2 -4.0606 -11.4482
LOGS LOGP    
0.4917 -0.4512    

Links to the same SMILES compounds

PUBCHEM 13964 13965


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