| Molecule Type | heteromolecule |
| Residue Name (RNME) | DZ7P |
| Formula | C12H14N4O3S2 |
| IUPAC InChI Key | UPRXAKRITNJEII-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C12H14N4O3S2/c1-3-11-14-15-12(20-11)16-21(18,19)10-6-4-9(5-7-10)13-8(2)17/h4-7H,3H2,1-2H3,(H,13,17)(H,15,16) |
| IUPAC Name | N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide |
| Common Name | N-{4-[(5-Ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenylacetamide |
| Canonical SMILES (Daylight) | CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)CC |
| Number of atoms | 35 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 331018 |
| ChemSpider ID | 651879 |
| ChEMBL ID | 1685033 |
| 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 | 1 day, 11:08:41 (hh:mm:ss) |
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