 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | SCC(NC(=O)CCNC(=O)C(O)C(COP(=O)([O-])[O-])(C)C)C(=O)[O-] |
| InChI: | InChI=1/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/p-3/t7-,9+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=25.4972 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.337 g/mol | logS: -1.1932 | SlogP: -5.1806 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0792944 | Sterimol/B1: 2.26429 | Sterimol/B2: 4.47304 | Sterimol/B3: 5.45645 | |||
| Sterimol/B4: 5.76782 | Sterimol/L: 15.8594 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.081 | Positive charged surface: 287.46 | Negative charged surface: 322.622 | Volume: 322 | |||
| Hydrophobic surface: 213.65 | Hydrophilic surface: 396.431 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 5 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
