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| SMILES: | SC(C(O)C(=O)NCCC)C(=O)NC(C(CC)C)C(=O)N1CCCC1C(=O)[O-] |
| InChI: | InChI=1/C18H31N3O6S/c1-4-8-19-15(23)13(22)14(28)16(24)20-12(10(3)5-2)17(25)21-9-6-7-11(21)18(26)27/h10-14,22,28H,4-9H2,1-3H3,(H,19,23)(H,20,24)(H,26,27)/p-1/t10-,11-,12-,13-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=68.74 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.519 g/mol | logS: -3.3718 | SlogP: -1.5563 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0911466 | Sterimol/B1: 2.74662 | Sterimol/B2: 4.35695 | Sterimol/B3: 4.51585 | |||
| Sterimol/B4: 6.586 | Sterimol/L: 18.9285 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 677.793 | Positive charged surface: 439.918 | Negative charged surface: 237.875 | Volume: 391 | |||
| Hydrophobic surface: 407.22 | Hydrophilic surface: 270.573 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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