 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S1CC(NC(OC)=O)C(NC(OC)=O)C1CCCCC(=O)[O-] |
| InChI: | InChI=1/C13H22N2O6S/c1-20-12(18)14-8-7-22-9(5-3-4-6-10(16)17)11(8)15-13(19)21-2/h8-9,11H,3-7H2,1-2H3,(H,14,18)(H,15,19)(H,16,17)/p-1/t8-,9-,11+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-12.0449 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.385 g/mol | logS: -1.97356 | SlogP: -0.1387 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.03807 | Sterimol/B1: 2.94095 | Sterimol/B2: 3.26512 | Sterimol/B3: 3.40704 | |||
| Sterimol/B4: 8.11674 | Sterimol/L: 18.6581 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 597.465 | Positive charged surface: 426.497 | Negative charged surface: 170.968 | Volume: 299.875 | |||
| Hydrophobic surface: 369.461 | Hydrophilic surface: 228.004 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
