| Molecule Type | heteromolecule |
| Residue Name (RNME) | QU0R |
| Formula | C13H12N4OS2 |
| IUPAC InChI Key | BNBSOCAORFNVIN-OVCLIPMQSA-N |
| IUPAC InChI | InChI=1S/C13H12N4OS2/c1-18-10-5-3-4-9(6-10)8-15-16-12-11(7-14)13(19-2)17-20-12/h3-6,8,16H,1-2H3/b15-8+ |
| IUPAC Name | |
| Common Name | 5-[(2E)-2-(3-Methoxybenzylidene)hydrazino]-3-(methylsulfanyl)-1,2-thiazole-4-carbonitrile |
| Canonical SMILES (Daylight) | N#Cc1c(N/N=C/c2cccc(c2)OC)snc1SC |
| Number of atoms | 32 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 223952 |
| ChemSpider ID | 7874054 |
| ChEMBL ID | 3199592 |
| 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, 14:44:41 (hh:mm:ss) |
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