| Molecule Type | heteromolecule |
| Residue Name (RNME) | O41X |
| Formula | C16H17N3O3S |
| IUPAC InChI Key | ZUTNVUCLPXWGLO-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C16H17N3O3S/c1-9-7-13(8-12-5-6-14(20)18-15(9)12)19-11(3)17-10(2)16(19)23(4,21)22/h5-8,20H,1-4H3 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | O[C]1=CC=c2c(=[N]=1)c(C)cc(c2)N1C(=[N]=[C](=C1S(=O)(=O)C)C)C |
| Number of atoms | 40 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1164110 |
| ChEMBL ID | 288456 |
| 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 | 3:48:03 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
