C19H18N4OS2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MLRH
FormulaC19H18N4OS2
IUPAC InChI Key
NLEOSCWFIDOJBI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H18N4OS2/c1-13-6-5-7-14(10-13)12-25-18-21-20-17(22(18)2)11-23-15-8-3-4-9-16(15)26-19(23)24/h3-10H,11-12H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1cccc(c1)CSc1nnc(n1C)Cn1c(=O)sc2c1cccc2
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1801087
ChEMBL ID 1510066
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 Time2:45:45 (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