 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(CC(=O)c1ccccc1)CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[ O-] |
| InChI: | InChI=1/C18H23N3O7S/c19-12(18(27)28)6-7-15(23)21-13(17(26)20-8-16(24)25)9-29-10-14(22)11-4-2-1-3-5-11/h1-5,12-13H,6-10,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/p-1/t12-,13-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=74.6119 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.454 g/mol | logS: -3.29005 | SlogP: -3.906 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0416693 | Sterimol/B1: 3.58589 | Sterimol/B2: 3.74992 | Sterimol/B3: 4.09195 | |||
| Sterimol/B4: 10.8163 | Sterimol/L: 20.123 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 725.729 | Positive charged surface: 404.073 | Negative charged surface: 321.656 | Volume: 374.75 | |||
| Hydrophobic surface: 355.468 | Hydrophilic surface: 370.261 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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 | ||||
|
