LigandBoxID:D07649

SMILES: CON=C(c1csc(n1)N)C(NC4C(n5c(c(Cn3cccc2CCCc32)csc54)C(=O)O)=O)=O

2D 3D

SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D07649

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C22H22N6O5S2 514.585 0 3
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
7 2 -2.0885 -8.1194
LOGS LOGP    
-3.3881 -2.3211    

Links to the same SMILES compounds

LIGANDBOX C11199
CHEMBL CHEMBL15392 CHEMBL281631 CHEMBL65794
PUBCHEM 11954008 13138129 13138130 13138140 14721911
16663241 29920074 29920075 29922394 29922395 29922397
36688160 36688161 42609620 44181883 44269909 44269910
4487900 4487901 45280410 45356847 53395307 5479539
6125514 6125515 6334768 6917674 6917675 9807143
9850560 9895680 9960236 9960551 9960552


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