| Molecule Type | heteromolecule |
| Residue Name (RNME) | NCFD |
| Formula | C18H19FN2O3S |
| IUPAC InChI Key | DTFMVBMEXCOEQE-CZIZESTLSA-N |
| IUPAC InChI | InChI=1S/C18H19FN2O3S/c1-14-2-8-17(9-3-14)25(22,23)20-18(21-10-12-24-13-11-21)15-4-6-16(19)7-5-15/h2-9H,10-13H2,1H3/b20-18+ |
| IUPAC Name | N-[(4-fluorophenyl)-morpholin-4-ylmethylidene]-4-methylbenzenesulfonamide (NZ)-N-[(4-fluorophenyl)-morpholin-4-ylmethylidene]-4-methylbenzenesulfonamide |
| Common Name | |
| Canonical SMILES (Daylight) | Cc1ccc(cc1)S(=O)(=O)/N=C(\c1ccc(cc1)F)/N1CCOCC1 |
| Number of atoms | 44 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1824582 |
| ChEMBL ID | 3212676 |
| 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 | 3:34:05 (hh:mm:ss) |
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