C18H20N3O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)K7P9
FormulaC18H20N3O3S2
IUPAC InChI Key
DOTSMPIVIKLQEP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H21N3O3S2/c22-16(13-5-7-18(8-6-13)9-10-18)20-14-1-3-15(4-2-14)26(23,24)21-17-19-11-12-25-17/h1-4,11-13H,5-10H2,(H,19,21)(H,20,22)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(C1CCC2(CC1)CC2)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1
Number of atoms46
Net Charge-1
Forcefieldmultiple
Molecule ID2028356
ChEMBL ID 3392771
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 Time2:08:28 (hh:mm:ss)

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