C13H12N6O2S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)52QI
FormulaC13H12N6O2S2
IUPAC InChI Key
ZRBXHSHXUZKOEW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H12N6O2S2/c1-7-3-4-14-12(15-7)22-6-10(20)16-9-5-23-13-17-11(21)8(2)18-19(9)13/h3-5H,6H2,1-2H3,(H,16,20)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(Nc1csc2=[N]=[C](=O)C(=Nn12)C)CS[C]1=[N]=[CH]=CC(=[N]=1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID345865
ChEMBL ID 3438545
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, 14:56:03 (hh:mm:ss)

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