 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)([O-])CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C8H14N2O8S/c9-4(7(12)13)1-2-6(11)10-5(8(14)15)3-19(16,17)18/h4-5H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17,18)/p-2/t4-,5-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-14.088 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 296.256 g/mol | logS: -0.11842 | SlogP: -6.0931 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.138468 | Sterimol/B1: 2.86873 | Sterimol/B2: 3.51007 | Sterimol/B3: 3.94019 | |||
| Sterimol/B4: 5.94591 | Sterimol/L: 12.8368 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 439.819 | Positive charged surface: 193.733 | Negative charged surface: 246.087 | Volume: 217.75 | |||
| Hydrophobic surface: 135.894 | Hydrophilic surface: 303.925 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 7 | Basic groups: 1 | |||
| 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: 0 | ||||
|
