LigandBoxID:D02348

NAME:Dicloxacillin
SMILES: OC(C3N4C(C(C4SC3(C)C)NC(c2c(onc2c1c(cccc1[Cl])[Cl])C)=O)=O)=O

2D 3D


select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D02348

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C19H16N3O5SCl2 469.324 -1 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
6 3 1.8420 -4.8390
LOGS AGGREGATOR_PROBABILITY CARCINOGENICITY_FN CARCINOGENICITY_FN_AD
-0.175184000E+01 0.150857363E-01 + 3.7659

Links to the same SMILES compounds

LIGANDBOX 00905147 01579530 C06950 C13756 D02136
D02137
CHEMBL CHEMBL1200701 CHEMBL1205093 CHEMBL1365978 CHEMBL1494775 CHEMBL1616891
CHEMBL1622721 CHEMBL26570 CHEMBL51769 CHEMBL893
ZINC ZINC01530612 ZINC01747375 ZINC02015281 ZINC03830690 ZINC03830691
ZINC03830692 ZINC03978006
PUBCHEM 12874082 12874083 12874085 1548959 1548960
1554787 1554788 18381 18531002 193259 23619856
23667628 23669145 23675786 23684995 23702387 23706215
3040 3041 31714 31715 40467154 40467155
42609623 44123504 44181885 44295521 44295522 44398461
44655733 45357548 46902080 51066527 51066528 53393594
53393595 57037629 60148384 6093272 6426742 64707
6560171 6560172 9956342

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