C14H11N3O5S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)012G
FormulaC14H11N3O5S2
IUPAC InChI Key
UGVFRPLLRGBIPR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H11N3O5S2/c15-24(20,21)12-8-6-10(7-9-12)13-14(17-22-16-13)23(18,19)11-4-2-1-3-5-11/h1-9H,(H2,15,20,21)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=S(=O)(c1nonc1c1ccc(cc1)S(=O)(=O)N)c1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID344713
ChEMBL ID 3309371
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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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) 1000 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 Time1 day, 11:26:04 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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