epicillin

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Ligands
epicillin

GtoPdb Ligand ID: 10804

Synonyms: Dexacillin® | SQ 11302 | SQ-11302 | SQ11302

Compound class: Synthetic organic

Comment: Epicillin is an amino penicillin [1-2].

2D Structure

Physico-chemical Properties

Hydrogen bond acceptors	7
Hydrogen bond donors	3
Rotatable bonds	5
Topological polar surface area	138.03
Molecular weight	351.13
XLogP	-2
No. Lipinski's rules broken	0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey

Canonical SMILES	N[C@H](C1=CCC=CC1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C
Isomeric SMILES	N[C@H](C1=CCC=CC1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C
InChI	InChI=1S/C16H21N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-4,7,9-11,14H,5-6,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
InChI Key	RPBAFSBGYDKNRG-NJBDSQKTSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)