 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(Cc1cc(ccc1)C)CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O- ] |
| InChI: | InChI=1/C18H25N3O6S/c1-11-3-2-4-12(7-11)9-28-10-14(17(25)20-8-16(23)24)21-15(22)6-5-13(19)18(26)27/h2-4,7,13-14H,5-6,8-10,19H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/p-1/t13-,14+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=61.3213 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.471 g/mol | logS: -3.43262 | SlogP: -3.01388 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.081779 | Sterimol/B1: 2.24057 | Sterimol/B2: 4.44847 | Sterimol/B3: 5.95325 | |||
| Sterimol/B4: 12.0868 | Sterimol/L: 17.1872 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.086 | Positive charged surface: 427.597 | Negative charged surface: 299.489 | Volume: 373.5 | |||
| Hydrophobic surface: 386.954 | Hydrophilic surface: 340.132 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | 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 | ||||
|
