MC-02479

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Ligands
MC-02479

GtoPdb Ligand ID: 11033

Synonyms: MC 02479 | MC02479 | RWJ 54428 | RWJ-54428

Compound class: Synthetic organic

Comment: MC-02479 (RWJ-54428) is a cephalosporin antibacterial with Gram-positive activity [1,3].

2D Structure

Physico-chemical Properties

Hydrogen bond acceptors	10
Hydrogen bond donors	5
Rotatable bonds	11
Topological polar surface area	301.26
Molecular weight	601.01
XLogP	-1.72
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	NCCSCc1cnccc1SC1=C(C(=O)O)N2C(SC1)C(C2=O)NC(=O)C(=NO)c1nc(sc1Cl)N
Isomeric SMILES	NCCSCc1cnccc1SC1=C(C(=O)O)N2C(SC1)C(C2=O)NC(=O)C(=NO)c1nc(sc1Cl)N
InChI	InChI=1S/C20H20ClN7O5S4/c21-15-11(26-20(23)37-15)12(27-33)16(29)25-13-17(30)28-14(19(31)32)10(7-35-18(13)28)36-9-1-3-24-5-8(9)6-34-4-2-22/h1,3,5,13,18,33H,2,4,6-7,22H2,(H2,23,26)(H,25,29)(H,31,32)
InChI Key	LTUWUNMGTLOPNC-UHFFFAOYSA-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/)