 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(C)C1OC(C(NC(=O)C2[NH+](CC(C2)CCC)CC)C(O)C)C(O)C(O)C1O |
| InChI: | InChI=1/C19H36N2O6S/c1-5-7-11-8-12(21(6-2)9-11)18(26)20-13(10(3)22)17-15(24)14(23)16(25)19(27-17)28-4/h10-17,19,22-25H,5-9H2,1-4H3,(H,20,26)/p+1/t10-,11-,12-,13-,14+,15-,16+,17-,19+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=92.181 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.579 g/mol | logS: -2.42955 | SlogP: -1.884 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.258227 | Sterimol/B1: 2.09612 | Sterimol/B2: 5.44175 | Sterimol/B3: 5.51289 | |||
| Sterimol/B4: 8.23264 | Sterimol/L: 16.481 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 675.08 | Positive charged surface: 467.089 | Negative charged surface: 207.992 | Volume: 410.25 | |||
| Hydrophobic surface: 427.853 | Hydrophilic surface: 247.227 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
