LigandBoxID:D00567

NAME:Celecoxib;Celebrex
SMILES: Cc1ccc(C3CC(C(F)(F)F)NN3c2ccc(S(=O)(=O)N)cc2)cc1

2D 3D

SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D00567

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C17H14N3O2F3S 381.377 0 2
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
3 0 -1.2818 -9.7415
LOGS LOGP    
-5.1284 3.3196    

Links to the same SMILES compounds

LIGANDBOX C07589 PDB_CEL
PUBCHEM 20620912


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