D10099

LigandBoxID:D10099

NAME:Cerlapirdine
SMILES: CN(CCCOc1ccc4nnc(c4c1)S(c3cccc2ccccc32)(=O)=O)C

2D	3D

SDF file D10099 [show] [download] [KEGG DRUG]	MOL2 file D10099-01 : [show] [download]

Suppliers' compound IDs

KEGG_DRUG

Calculated physical properties

MOLECULAR_FORMULA	MOLECULAR_WEIGHT	MOLECULAR_CHARGE	NUM_OF_DONOR
C22H24N3O3S	410.517	1	2
NUM_OF_ACCEPTOR	NUM_OF_CHIRAL_ATOMS	LUMO	HOMO
4	0	-4.2610	-10.4440
LOGS	AGGREGATOR_PROBABILITY	CARCINOGENICITY_FN	CARCINOGENICITY_FN_AD
-0.316759992E+01	0.104197085E+00	+	1.0890

Links to the same SMILES compounds

LIGANDBOX	D10100
PUBCHEM	16071605	53385647

[Back to top page]