 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(CCC(N)C(=O)NCC1CCC(CC1)C(=O)NC(CC(=O)N)C(=O)[O-])C |
| InChI: | InChI=1/C17H30N4O5S/c1-27-7-6-12(18)16(24)20-9-10-2-4-11(5-3-10)15(23)21-13(17(25)26)8-14(19)22/h10-13H,2-9,18H2,1H3,(H2,19,22)(H,20,24)(H,21,23)(H,25,26)/p-1/t10-,11-,12-,13+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=32.6494 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.508 g/mol | logS: -2.02619 | SlogP: -1.9005 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0598503 | Sterimol/B1: 2.36316 | Sterimol/B2: 3.87199 | Sterimol/B3: 4.79507 | |||
| Sterimol/B4: 7.66948 | Sterimol/L: 21.2286 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 696.427 | Positive charged surface: 456.101 | Negative charged surface: 240.326 | Volume: 375.75 | |||
| Hydrophobic surface: 367.854 | Hydrophilic surface: 328.573 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| 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 | ||||
|
