2-(Benzylsulfanyl)-1-(methylsulfonyl)-4,5-dihydro-1H-imidazole | C11H14N2O2S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)SSHX
FormulaC11H14N2O2S2
IUPAC InChI Key
WFOYMSDJTZLOAI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H14N2O2S2/c1-17(14,15)13-8-7-12-11(13)16-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
IUPAC Name
1-methylsulfonyl-2-(phenylmethylsulfanyl)-4,5-dihydroimidazole
Common Name2-(Benzylsulfanyl)-1-(methylsulfonyl)-4,5-dihydro-1H-imidazole
Canonical SMILES (Daylight)
CS(=O)(=O)N1CCN=C1SCc1ccccc1
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID185444
ChemSpider ID1608051
ChEMBL ID 1389635
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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 Time34 days, 22:59:59 (hh:mm:ss)

Calculated Solvation Free Energy

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