C22H15N5O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)693G
FormulaC22H15N5O3S2
IUPAC InChI Key
UWQTUYLNHIZERJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H15N5O3S2/c23-12-16-8-4-5-9-20(16)32(29,30)27-18-13-24-11-10-17(18)21(28)26-22-25-19(14-31-22)15-6-2-1-3-7-15/h1-11,13-14,27H,(H,26,28)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#Cc1ccccc1S(=O)(=O)NC1=[CH]=[N]=CC=C1C(=O)NC1=[N]=[C](=CS1)c1ccccc1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2028353
ChEMBL ID 3392742
Visibility Public
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1H NMR Spectrum

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Processing Information

QM Processing Stage

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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 Time3:42:03 (hh:mm:ss)

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