 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(CCC(NC(OC(C)(C)C)=O)C(=O)NC(Cc1ccccc1)C(=O)[O-])C |
| InChI: | InChI=1/C19H28N2O5S/c1-19(2,3)26-18(25)21-14(10-11-27-4)16(22)20-15(17(23)24)12-13-8-6-5-7-9-13/h5-9,14-15H,10-12H2,1-4H3,(H,20,22)(H,21,25)(H,23,24)/p-1/t14-,15+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=47.6484 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.5 g/mol | logS: -4.27344 | SlogP: 1.11017 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.205953 | Sterimol/B1: 2.64782 | Sterimol/B2: 4.66772 | Sterimol/B3: 6.56786 | |||
| Sterimol/B4: 9.32613 | Sterimol/L: 14.8168 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 673.421 | Positive charged surface: 404.562 | Negative charged surface: 268.859 | Volume: 383 | |||
| Hydrophobic surface: 445.141 | Hydrophilic surface: 228.28 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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 | ||||
|
