C10H11N3O3S3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VKVM
FormulaC10H11N3O3S3
IUPAC InChI Key
VTBBFGAZTZKWGJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H12N3O3S3/c14-8(13-10-11-5-7-18-10)3-4-12-19(15,16)9-2-1-6-17-9/h1-2,5-6,12H,3-4,7H2,(H,13,14)
IUPAC Name
N-(1,3-thiazol-2-yl)-3-(thiophen-2-ylsulfonylamino)propanamide
Common Name
Canonical SMILES (Daylight)
O=C(NC1=[N]=[CH]=CS1)CCNS(=O)(=O)c1cccs1
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID168451
ChEMBL ID 1710531
Visibility Public
Molecule Tags

Format

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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 Time3:53:24 (hh:mm:ss)

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