C19H14N6O2S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)U5IU
FormulaC19H14N6O2S2
IUPAC InChI Key
SXQQDDNXVSOHCY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H14N6O2S2/c1-2-7-24-16(27)13-5-3-4-6-14(13)25-17(24)21-22-19(25)29-11-12-10-15(26)23-8-9-28-18(23)20-12/h2-6,8-10H,1,7,11H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=CCn1c2nnc(n2c2c(c1=O)cccc2)SC[C]1=CC(=O)n2c(=[N]=1)scc2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727271
ChEMBL ID 1495103
Visibility Public
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1H NMR Spectrum

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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
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Current Processing StateCompleted
Total Processing Time1 day, 0:42:25 (hh:mm:ss)

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