C19H19N3O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KS90
FormulaC19H19N3O3S2
IUPAC InChI Key
TVDCNLTXCZXVNA-HOTGVXAUSA-N
IUPAC InChI
InChI=1S/C19H19N3O3S2/c1-11(26)20-9-16-15-10-27-17-7-12(13-4-6-18(24-2)21-8-13)3-5-14(17)22(15)19(23)25-16/h3-8,15-16H,9-10H2,1-2H3,(H,20,26)/t15-,16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CO[C]1=CC=C(C=[N]=1)c1ccc2c(c1)SC[C@@H]1N2C(=O)O[C@H]1CNC(=S)C
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1960814
ChEMBL ID 3400695
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:16:06 (hh:mm:ss)

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