cefotiam   Click here for help

GtoPdb Ligand ID: 12254

Synonyms: SCE 963
Compound class: Synthetic organic
Comment: Cefotiam is a second generation cephalosporin, belonging to the β-lactam class of antibacterial compounds.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 251.3
Molecular weight 525.1
XLogP -3.04
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CN(CCn1nnnc1SCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)NC(=O)Cc1csc(n1)N)C
Isomeric SMILES CN(C)CCn1c(nnn1)SCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)Cc2csc(n2)N)SC1)C(=O)O
InChI InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1
InChI Key QYQDKDWGWDOFFU-IUODEOHRSA-N