C18H14N2O2S3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TFSS
FormulaC18H14N2O2S3
IUPAC InChI Key
YHULGNXPRRLYEP-INIZCTEOSA-N
IUPAC InChI
InChI=1S/C18H16N2O2S3/c1-3-11-10(23)7-14(24-11)12-5-6-13(25-12)16-15-9(8-19-17(15)21)18(22)20(16)4-2/h3,5-7,16,23H,1,4,8H2,2H3,(H,19,21)/t16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCN1C(=O)C2=C([C@@H]1c1ccc(s1)c1sc(c(c1)S)C=C)C(=O)NC2
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID364691
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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:

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.
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Data

Current Processing StateCompleted
Total Processing Time2 days, 2:18:11 (hh:mm:ss)

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