| Molecule Type | heteromolecule |
| Residue Name (RNME) | T32H |
| Formula | C22H16N3O3S2 |
| IUPAC InChI Key | KZDXYDYXLXLFBU-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C22H17N3O3S2/c26-21(18-8-6-17(7-9-18)16-4-2-1-3-5-16)24-19-10-12-20(13-11-19)30(27,28)25-22-23-14-15-29-22/h1-15H,(H,23,25)(H,24,26) |
| IUPAC Name | 4-phenyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide |
| Common Name | |
| Canonical SMILES (Daylight) | O=C(c1ccc(cc1)c1ccccc1)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1 |
| Number of atoms | 46 |
| Net Charge | -1 |
| Forcefield | multiple |
| Molecule ID | 2028364 |
| ChEMBL ID | 3392842 |
| 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 | 5:18:05 (hh:mm:ss) |
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