 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)C(Oc1ccccc1)C |
| InChI: | InChI=1/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/p-1/t9-,11-,12+,15-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=94.8734 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 363.414 g/mol | logS: -4.08262 | SlogP: -0.2491 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100046 | Sterimol/B1: 2.03286 | Sterimol/B2: 4.17059 | Sterimol/B3: 4.78056 | |||
| Sterimol/B4: 6.73785 | Sterimol/L: 16.6006 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 605.327 | Positive charged surface: 290.289 | Negative charged surface: 285.165 | Volume: 326.875 | |||
| Hydrophobic surface: 364.565 | Hydrophilic surface: 240.762 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
