C22H20N2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0TIZ
FormulaC22H20N2O3S
IUPAC InChI Key
ZQGGJIWJOYVSRC-FQEVSTJZSA-N
IUPAC InChI
InChI=1S/C22H20N2O3S/c25-21(13-16-5-2-1-3-6-16)24-18-8-10-19(11-9-18)28-20(14-22(26)27)17-7-4-12-23-15-17/h1-12,15,20H,13-14H2,(H,24,25)(H,26,27)/t20-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(Cc1ccccc1)Nc1ccc(cc1)S[C@H](C1=CC=[CH]=[N]=C1)CC(=O)O
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2048755
ChEMBL ID 345341
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 Time3:44:17 (hh:mm:ss)

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