C12H15N3O4S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NG4F
FormulaC12H15N3O4S2
IUPAC InChI Key
VHZVQRFYYPOCQY-JTQLQIEISA-N
IUPAC InChI
InChI=1S/C12H15N3O4S2/c13-21(18,19)9-5-3-8(4-6-9)14-12(20)15-7-1-2-10(15)11(16)17/h3-6,10H,1-2,7H2,(H,14,20)(H,16,17)(H2,13,18,19)/t10-/m0/s1
IUPAC Name
(2S)-1-[(4-sulfamoylphenyl)carbamothioyl]pyrrolidine-2-carboxylic acid
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@@H]1CCCN1C(=S)Nc1ccc(cc1)S(=O)(=O)N
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID358336
ChEMBL ID 189606
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time1 day, 17:28:47 (hh:mm:ss)

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