Molecule Type | heteromolecule |
Residue Name (RNME) | V2UP |
Formula | C13H14N2O4S2 |
IUPAC InChI Key | WXGMACVQSZVIDO-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H14N2O4S2/c14-20(16,17)12-8-6-11(7-9-12)10-15-21(18,19)13-4-2-1-3-5-13/h1-9,15H,10H2,(H2,14,16,17) |
IUPAC Name | 4-[(phenylsulfonylamino)methyl]benzenesulfonamide |
Common Name | 4-{[(Phenylsulfonyl)amino]methylbenzenesulfonamide |
Canonical SMILES (Daylight) | NS(=O)(=O)c1ccc(cc1)CNS(=O)(=O)c1ccccc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 304233 |
ChemSpider ID | 632725 |
ChEMBL ID | 23238 |
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, 20:26:43 (hh:mm:ss) |
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