C24H16N2S3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)52YA
FormulaC24H16N2S3
IUPAC InChI Key
UEZMLMZSZYWZQT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C24H16N2S3/c1-11-3-4-17(22-21(11)25-29-26-22)20-10-16-7-14-8-18-13(9-19(14)24(16)28-20)6-15-5-12(2)27-23(15)18/h3-5,8-10H,6-7H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1sc2c(c1)Cc1c2cc2Cc3c(c2c1)sc(c3)c1ccc(c2c1nsn2)C
Number of atoms45
Net Charge0
Forcefieldmultiple
Molecule ID335338
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, 5:58:31 (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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