C18H19BrN2O4S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NWT3
FormulaC18H19BrN2O4S2
IUPAC InChI Key
QGHMSZNWVDLOMT-INIZCTEOSA-N
IUPAC InChI
InChI=1S/C18H19BrN2O4S2/c1-26-12-11-16(18(22)23)20-17(13-5-3-2-4-6-13)21-27(24,25)15-9-7-14(19)8-10-15/h2-10,16H,11-12H2,1H3,(H,20,21)(H,22,23)/t16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CSCC[C@@H](C(=O)O)/N=C(\c1ccccc1)/NS(=O)(=O)c1ccc(cc1)Br
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937088
ChEMBL ID 1550030
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time5:56:05 (hh:mm:ss)

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