C22H18Cl2N2O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)L4W3
FormulaC22H18Cl2N2O2S
IUPAC InChI Key
ZLYVAAUBLHJIMY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H18Cl2N2O2S/c23-15-8-4-13(5-9-15)18-19(22(28)26-12-2-1-3-17(26)27)21(25)29-20(18)14-6-10-16(24)11-7-14/h4-11H,1-3,12,25H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)c1c(sc(c1C(=O)N1CCCCC1=O)N)c1ccc(cc1)Cl
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022482
ChEMBL ID 2385526
Visibility Public
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1H NMR Spectrum

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:28:04 (hh:mm:ss)

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