C13H15N3OS2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3VN0
FormulaC13H15N3OS2
IUPAC InChI Key
WIJACBHHUXTNCI-KYJZABPNSA-N
IUPAC InChI
InChI=1S/C13H15N3OS2/c1-2-11-12(17)15-13(19-11)16-14-8-9-18-10-6-4-3-5-7-10/h3-8,11,16H,2,9H2,1H3/b14-8+/t11-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@@H]1SC(=[N]=[C]1=O)N/N=C/CSc1ccccc1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID298986
ChEMBL ID 3327250
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
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Data

Current Processing StateCompleted
Total Processing Time1 day, 11:04:34 (hh:mm:ss)

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Calculated Solvation Free Energy

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