C14H18N4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LW6W
FormulaC14H18N4O2S
IUPAC InChI Key
OJVPQOFLERGSTQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H18N4O2S/c15-21(19,20)13-8-6-12(7-9-13)18-10-14(16-17-18)11-4-2-1-3-5-11/h6-11H,1-5H2,(H2,15,19,20)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NS(=O)(=O)c1ccc(cc1)N1N=[N]=[C](=C1)C1CCCCC1
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID763336
ChEMBL ID 3326401
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time11:08:34 (hh:mm:ss)

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