C20H17NO3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WX0P
FormulaC20H17NO3S
IUPAC InChI Key
NARXBOXIOKLBQQ-FQEVSTJZSA-N
IUPAC InChI
InChI=1S/C20H17NO3S/c1-2-20(15-9-4-3-5-10-15)19(22)17-12-8-14-21(17)16-11-6-7-13-18(16)25(20,23)24/h3-14H,2H2,1H3/t20-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@]1(c2ccccc2)C(=O)c2cccn2c2c(S1(=O)=O)cccc2
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1402132
ChEMBL ID 88838
Visibility Public
Molecule Tags

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:34:05 (hh:mm:ss)

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