C25H24N4O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0Z66
FormulaC25H24N4O4S
IUPAC InChI Key
QUTROAOEICWSDO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C25H26N4O4S/c1-32-23-10-9-21(34(30,31)28-14-17-7-8-17)13-22(23)29-25-27-16-24(33-25)19-5-2-4-18(12-19)20-6-3-11-26-15-20/h2-6,9-13,15-17,20,24,28-29H,7-8,14H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(S(=O)(=O)NCC2CC2)cc1NC1=[N]=C[C@@H](O1)c1cccc(c1)[C@@H]1C=[N]=CC=C1
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID313468
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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 Time0:03:48 (hh:mm:ss)

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