LigandBoxID:D09996

NAME:Vemurafenib;Zelboraf
SMILES: CCCS(Nc2ccc(c(c2F)C(c4cnc3ncc(c1ccc(cc1)[Cl])cc43)=O)F)(=O)=O

2D 3D

SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D09996

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C23H18N3O3F2SCl 489.929 0 2
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
4 0 -1.5897 -9.2515
LOGS LOGP    
-7.9784 3.9268    

Links to the same SMILES compounds

LIGANDBOX HTS1610-00000528 PDB_032
CHEMBL CHEMBL1229517
ZINC ZINC52509366
PUBCHEM 42611257 46940822 46940823 46940824 46940825
46940826 49821228 49821316 56832507 56941318 56941319
56941320 56941321 56941322 56941464 56941465 56941466
56941467 56941468 56941617 56941618 56941619


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