 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S1(=O)(=O)CC(NC(=O)COC(=O)C(NC(=O)c2cc(ccc2)C)C(C)C)CC1 |
| InChI: | InChI=1/C19H26N2O6S/c1-12(2)17(21-18(23)14-6-4-5-13(3)9-14)19(24)27-10-16(22)20-15-7-8-28(25,26)11-15/h4-6,9,12,15,17H,7-8,10-11H2,1-3H3,(H,20,22)(H,21,23)/t15-,17-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=80.9096 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.491 g/mol | logS: -3.7782 | SlogP: 0.59592 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.048166 | Sterimol/B1: 2.62389 | Sterimol/B2: 3.87456 | Sterimol/B3: 5.43521 | |||
| Sterimol/B4: 5.67472 | Sterimol/L: 21.3612 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 694.815 | Positive charged surface: 409.77 | Negative charged surface: 285.045 | Volume: 372 | |||
| Hydrophobic surface: 481.704 | Hydrophilic surface: 213.111 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.