C20H18N4O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RDV4
FormulaC20H18N4O3S2
IUPAC InChI Key
CCYGBCSTWKKRGR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H18N4O3S2/c1-26-13-4-2-3-12(11-13)18(25)23-19-21-14-5-6-15-17(16(14)28-19)29-20(22-15)24-7-9-27-10-8-24/h2-6,11H,7-10H2,1H3,(H,23,25)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cccc(c1)C(=O)NC1=[N]=[C]2=CC=[C]3=[N]=C(SC3=C2S1)N1CCOCC1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022617
ChEMBL ID 2392284
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time3:14:23 (hh:mm:ss)

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