 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(C(=O)C1(NC(=O)C(C)C1[O-])C(O)C(C)C)CC(NC(=O)C)C(=O)[O-] |
| InChI: | InChI=1/C15H23N2O7S/c1-6(2)10(19)15(11(20)7(3)12(21)17-15)14(24)25-5-9(13(22)23)16-8(4)18/h6-7,9-11,19H,5H2,1-4H3,(H,16,18)(H,17,21)(H,22,23)/q-1/p-1/t7-,9-,10+,11-,15-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=86.0529 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.414 g/mol | logS: -2.20824 | SlogP: -2.1785 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.119944 | Sterimol/B1: 2.38018 | Sterimol/B2: 2.5463 | Sterimol/B3: 5.1273 | |||
| Sterimol/B4: 9.40434 | Sterimol/L: 14.8763 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 599.371 | Positive charged surface: 333.231 | Negative charged surface: 266.14 | Volume: 332.125 | |||
| Hydrophobic surface: 284.349 | Hydrophilic surface: 315.022 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
