C20H17ClFN5O2S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)B8A9
FormulaC20H17ClFN5O2S2
IUPAC InChI Key
QNIRKBZNJLKZAA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H17ClFN5O2S2/c1-31(28,29)7-6-23-20-27-18(10-30-20)12-2-5-17-14(8-12)19(25-11-24-17)26-13-3-4-16(22)15(21)9-13/h2-5,8-11,23,26H,6-7H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1Cl)NC1=[N]=[CH]=[N]=[C]2=CC=C(C=C12)[C]1=CSC(=[N]=1)NCCS(=O)(=O)C
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2048713
ChEMBL ID 157084
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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Current Processing StateCompleted
Total Processing Time3:24:06 (hh:mm:ss)

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