C17H18N2O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6DRM
FormulaC17H18N2O3S2
IUPAC InChI Key
HLQQXTPRVGKAGG-CQSZACIVSA-N
IUPAC InChI
InChI=1S/C17H18N2O3S2/c1-2-15-18-12(10-23-15)7-8-22-13-5-3-11(4-6-13)9-14-16(20)19-17(21)24-14/h3-6,10,14H,2,7-9H2,1H3,(H,19,20,21)/t14-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC1=[N]=[C](=CS1)CCOc1ccc(cc1)C[C@H]1SC(=O)NC1=O
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1402001
ChEMBL ID 86973
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:40:06 (hh:mm:ss)

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