Molecule Type | heteromolecule |
Residue Name (RNME) | SSHX |
Formula | C11H14N2O2S2 |
IUPAC InChI Key | WFOYMSDJTZLOAI-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C11H14N2O2S2/c1-17(14,15)13-8-7-12-11(13)16-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3 |
IUPAC Name | 1-methylsulfonyl-2-(phenylmethylsulfanyl)-4,5-dihydroimidazole |
Common Name | 2-(Benzylsulfanyl)-1-(methylsulfonyl)-4,5-dihydro-1H-imidazole |
Canonical SMILES (Daylight) | CS(=O)(=O)N1CCN=C1SCc1ccccc1 |
Number of atoms | 31 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 185444 |
ChemSpider ID | 1608051 |
ChEMBL ID | 1389635 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
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 |
Current Processing State | Completed |
Total Processing Time | 34 days, 22:59:59 (hh:mm:ss) |
Access to this feature is currently restricted