 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(NCCC(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)c1cc(C)c(cc1)C |
| InChI: | InChI=1/C17H21N3O5S2/c1-12-3-6-16(11-13(12)2)27(24,25)19-10-9-17(21)20-14-4-7-15(8-5-14)26(18,22)23/h3-8,11,19H,9-10H2,1-2H3,(H3,18,20,21,22,23)/p-1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=24.8892 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.495 g/mol | logS: -4.30005 | SlogP: 1.58214 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0457136 | Sterimol/B1: 2.52487 | Sterimol/B2: 2.53686 | Sterimol/B3: 5.4567 | |||
| Sterimol/B4: 7.85877 | Sterimol/L: 18.9764 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 667.263 | Positive charged surface: 325.542 | Negative charged surface: 341.721 | Volume: 356.5 | |||
| Hydrophobic surface: 429.612 | Hydrophilic surface: 237.651 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
