| Molecule Type | heteromolecule |
| Residue Name (RNME) | X85P |
| Formula | C10H11FN2O2S2 |
| IUPAC InChI Key | ZJPMPSZVQZSRHQ-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C10H11FN2O2S2/c1-16-10-12-6-7-13(10)17(14,15)9-4-2-8(11)3-5-9/h2-5H,6-7H2,1H3 |
| IUPAC Name | 1-(4-fluorophenyl)sulfonyl-2-methylsulfanyl-4,5-dihydroimidazole |
| Common Name | 1-[(4-Fluorophenyl)sulfonyl]-2-(methylsulfanyl)-4,5-dihydro-1H-imidazole |
| Canonical SMILES (Daylight) | CSC1=NCCN1S(=O)(=O)c1ccc(cc1)F |
| Number of atoms | 28 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 132306 |
| ChemSpider ID | 1608036 |
| ChEMBL ID | 1439753 |
| Visibility | Public |
| Molecule Tags |
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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. | ||
| Angles | |||||
| Dihedrals | |||||
| Current Processing State | Completed |
| Total Processing Time | 6:27:14 (hh:mm:ss) |
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