| Molecule Type | heteromolecule |
| Residue Name (RNME) | SBTX |
| Formula | C13H14N2OS2 |
| IUPAC InChI Key | UQVQEESUXYVOER-CSKARUKUSA-N |
| IUPAC InChI | InChI=1S/C13H14N2OS2/c1-15-11-7-5-4-6-9(11)10(12(15)16)8-14-13(17-2)18-3/h4-8H,1-3H3/b10-8+ |
| IUPAC Name | (3E)-3-[[bis(methylsulfanyl)methylideneamino]methylidene]-1-methylindol-2-one |
| Common Name | Dimethyl[(E)-(1-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]carbonodithioimidate |
| Canonical SMILES (Daylight) | CSC(=N/C=C/1\c2ccccc2N(C1=O)C)SC |
| Number of atoms | 32 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 201050 |
| ChemSpider ID | 9486955 |
| ChEMBL ID | 100118 |
| 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 | 34 days, 22:59:59 (hh:mm:ss) |
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