 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(OC(C(O)CNC(=O)C)C(O)CO)(=O)(=O)[O-] |
| InChI: | InChI=1/C7H15NO8S/c1-4(10)8-2-5(11)7(6(12)3-9)16-17(13,14)15/h5-7,9,11-12H,2-3H2,1H3,(H,8,10)(H,13,14,15)/p-1/t5-,6-,7-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=6.43858 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 272.254 g/mol | logS: 0.49052 | SlogP: -3.318 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0742981 | Sterimol/B1: 2.73719 | Sterimol/B2: 3.12923 | Sterimol/B3: 3.29 | |||
| Sterimol/B4: 5.75979 | Sterimol/L: 13.6121 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 437.438 | Positive charged surface: 243.918 | Negative charged surface: 193.52 | Volume: 209 | |||
| Hydrophobic surface: 174.674 | Hydrophilic surface: 262.764 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 3 | 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 | ||||
|
