| Molecule Type | heteromolecule |
| Residue Name (RNME) | CB6M |
| Formula | C18H17N3O3S2 |
| IUPAC InChI Key | YSAZDQFKZOGKLW-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C18H17N3O3S2/c1-13-5-7-14(8-6-13)26(23,24)11-9-17(22)21-18-20-16(12-25-18)15-4-2-3-10-19-15/h2-8,10,12H,9,11H2,1H3,(H,21,22) |
| IUPAC Name | 3-(4-methylphenyl)sulfonyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)propanamide |
| Common Name | |
| Canonical SMILES (Daylight) | O=C(NC1=[N]=[C](=CS1)[C]1=CC=CC=[N]=1)CCS(=O)(=O)c1ccc(cc1)C |
| Number of atoms | 43 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1727301 |
| ChEMBL ID | 1495705 |
| 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 | 22:48:24 (hh:mm:ss) |
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