Molecule Type | heteromolecule |
Residue Name (RNME) | YMHQ |
Formula | C11H14ClN3O3S3 |
IUPAC InChI Key | WOCVMVUELMNEMA-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C11H14ClN3O3S3/c12-9-7-8(21(13,16)17)1-2-10(9)14-20-11(19)15-3-5-18-6-4-15/h1-2,7,14H,3-6H2,(H2,13,16,17) |
IUPAC Name | |
Common Name | 3-Chloro-4-{[(4-morpholinylcarbonothioyl)sulfanyl]aminobenzenesulfonamide |
Canonical SMILES (Daylight) | S=C(N1CCOCC1)SNc1ccc(cc1Cl)S(=O)(=O)N |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 303825 |
ChemSpider ID | 23113115 |
ChEMBL ID | 13981 |
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, 22:42:54 (hh:mm:ss) |
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