C17H18N2O4S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9FPL
FormulaC17H18N2O4S
IUPAC InChI Key
NZTBAXOTVFWRHY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H18N2O4S/c1-13(20)18-15-7-9-16(10-8-15)19-17(21)12-24(22,23)11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,18,20)(H,19,21)
IUPAC Name
N-[4-[[2-(phenylmethylsulfonyl)acetyl]amino]phenyl]acetamide
Common Name
Canonical SMILES (Daylight)
O=C(CS(=O)(=O)Cc1ccccc1)Nc1ccc(cc1)NC(=O)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1575419
ChEMBL ID 1373770
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time2:15:46 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use