 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(Nc1ccc(cc1)C(=O)NCc1ccc(S(=O)([O-])=[NH])cc1)c1ccc (OCC)cc1 |
| InChI: | InChI=1/C22H23N3O6S2/c1-2-31-19-9-13-21(14-10-19)33(29,30)25-18-7-5-17(6-8-18)22(26)24-15-16-3-11-20(12-4-16)32(23,27)28/h3-14H,2,15H2,1H3,(H4,23,24,25,26,27,28)/p-1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=53.1514 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 488.565 g/mol | logS: -5.58934 | SlogP: 3.0541 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0572164 | Sterimol/B1: 2.20933 | Sterimol/B2: 4.04335 | Sterimol/B3: 4.68398 | |||
| Sterimol/B4: 9.62077 | Sterimol/L: 22.3321 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 776.217 | Positive charged surface: 405.089 | Negative charged surface: 371.128 | Volume: 426.125 | |||
| Hydrophobic surface: 509.839 | Hydrophilic surface: 266.378 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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: 0 | ||||
|
