C12H14N4O3S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)OC05
FormulaC12H14N4O3S2
IUPAC InChI Key
WQXKNUSUIQUTPX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H15N4O3S2/c1-7-3-5-9(6-4-7)21(18,19)16-12-14-8(2)10(20-12)11(17)15-13/h3-6,10,16H,13H2,1-2H3,(H,15,17)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NNC(=O)[C@@H]1C(=[N]=C(S1)NS(=O)(=O)c1ccc(C)cc1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320141
ChEMBL ID 1299611
Visibility Public
Molecule Tags

Force Field Parameters

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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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) 1000 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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time17:45:37 (hh:mm:ss)

Other conformers for this molecule (1-1 of 1)

Similar compounds (1-1 of 1)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

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