C17H16N4O4S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BKVO
FormulaC17H16N4O4S2
IUPAC InChI Key
YQECWIMHPKFMLH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H16N4O4S2/c1-25-12-6-2-10(3-7-12)14(22)15-16(18)21-17(26-15)20-11-4-8-13(9-5-11)27(19,23)24/h2-9,20H,18H2,1H3,(H2,19,23,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)C(=O)C1=[C](=[N]=C(S1)Nc1ccc(cc1)S(=O)(=O)N)N
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748902
ChEMBL ID 2377687
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 Time3:36:26 (hh:mm:ss)

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