C28H24N2S3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)VETR
FormulaC28H24N2S3
IUPAC InChI Key
MSMJYOLZRWKWJL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C28H24N2S3/c1-13-7-8-15(24-23(13)29-33-30-24)22-12-21-26(32-22)17-11-18-16(10-19(17)28(21,5)6)25-20(27(18,3)4)9-14(2)31-25/h7-12H,1-6H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1sc2c(c1)C(c1c2cc2c(c1)c1c(C2(C)C)cc(s1)c1ccc(c2c1nsn2)C)(C)C
Number of atoms57
Net Charge0
Forcefieldmultiple
Molecule ID335337
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
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Data

Current Processing StateCompleted
Total Processing Time0:10:10 (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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