C17H17N3O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JFAO
FormulaC17H17N3O5S
IUPAC InChI Key
JKKCYLGLWRAJSP-SNVBAGLBSA-N
IUPAC InChI
InChI=1S/C17H17N3O5S/c1-10-16(21)18-14-7-6-13(9-15(14)19-17(10)22)26(23,24)20-11-4-3-5-12(8-11)25-2/h3-10,20H,1-2H3,(H,18,21)(H,19,22)/t10-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cccc(c1)NS(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](C(=O)N2)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734319
ChEMBL ID 1702965
Visibility Public
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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 Time2:15:21 (hh:mm:ss)

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