| Molecule Type | heteromolecule |
| Residue Name (RNME) | UJ4R |
| Formula | C12H10Cl2N2O3S |
| IUPAC InChI Key | DMYXKQQDPIMZCK-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C12H11Cl2N2O3S/c1-19-12-10(5-4-9(13)11(12)14)20(17,18)16-8-3-2-6-15-7-8/h2-8,16H,1H3 |
| IUPAC Name | 3,4-dichloro-2-methoxy-N-pyridin-3-ylbenzenesulfonamide |
| Common Name | 3,4-Dichloro-2-methoxy-N-(3-pyridinyl)benzenesulfonamide |
| Canonical SMILES (Daylight) | COc1c(Cl)c(Cl)ccc1S(=O)(=O)NC1=CC=[CH]=[N]=C1 |
| Number of atoms | 30 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 164296 |
| ChemSpider ID | 701149 |
| ChEMBL ID | 1343812 |
| 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 | 10:25:00 (hh:mm:ss) |
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