C17H20N2O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)07VA
FormulaC17H20N2O3S2
IUPAC InChI Key
LSNBKUFQSKEYHQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H20N2O3S2/c20-17(18-13-15-7-5-11-23-15)14-6-4-8-16(12-14)24(21,22)19-9-2-1-3-10-19/h4-8,11-12H,1-3,9-10,13H2,(H,18,20)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(c1cccc(c1)S(=O)(=O)N1CCCCC1)NCc1cccs1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1801110
ChEMBL ID 1510383
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time2:42:01 (hh:mm:ss)

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