C17H20NO2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4ZE4
FormulaC17H20NO2S
IUPAC InChI Key
LQXNBOZQQXCNFY-BBRMVZONSA-N
IUPAC InChI
InChI=1S/C17H20NO2S/c1-2-11-5-10-8-18-13-4-3-9-6-14(19)15(20)7-12(9)16(13)17(10)21-11/h5-7,13,16,19-20H,2-4,8,18H2,1H3/t13-,16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCc1sc2c(c1)C[NH2][C@@H]1[C@@H]2c2cc(O)c(cc2CC1)O
Number of atoms41
Net Charge1
Forcefieldmultiple
Molecule ID1164151
ChEMBL ID 44414
Visibility Public
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NMR Parameters

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 Time1:48:06 (hh:mm:ss)

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