LigandBoxID:D07659

NAME:Ceftriaxone;CTRX;Ceftriaxone
SMILES: CON=C(c1csc(n1)N)C(NC3C(n4c3scc(c4C(=O)O)CSC2=NC(C(NN2C)=O)=O)=O)=O

2D 3D


select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D07659

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C18H18N8O7S3 554.586 0 5
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
9 2 -3.6270 -7.9750
LOGS AGGREGATOR_PROBABILITY CARCINOGENICITY_FN CARCINOGENICITY_FN_AD
-0.176906002E+01 0.154565414E-01 - 8.2630

Links to the same SMILES compounds

LIGANDBOX 01578316 02040999 C06683 D00924
CHEMBL CHEMBL161 CHEMBL1722354 CHEMBL1741130 CHEMBL552182
PUBCHEM 11520717 11957492 12971801 13216808 16051965
16219141 16468053 18645692 23625930 23679441 23709629
23715082 25232936 25241153 25241484 25241485 2657
3713142 44181884 44558879 44655893 45479726 51800
53394792 5361919 54381228 5479530 58650821 5896995
5901977 59260648 60148412 6398678 6604082 6708462
9567560 9575089 9575091 9809230 9894479 9941397

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