C13H20N2O6S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9T6L
FormulaC13H20N2O6S2
IUPAC InChI Key
XAYGRTORPOCWCU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H20N2O6S2/c1-20-13(21-2)9-14-22(16,17)11-5-7-12(8-6-11)23(18,19)15-10-3-4-10/h5-8,10,13-15H,3-4,9H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(CNS(=O)(=O)c1ccc(cc1)S(=O)(=O)NC1CC1)OC
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719520
ChEMBL ID 1331967
Visibility Public
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NMR Parameters

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:52:06 (hh:mm:ss)

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