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| SMILES: | S(CC(=O)N1CC(NC(=O)NC2CCCCC2)CC1C(=O)NC(CCC(=O)[O-])C(=O)N)C |
| InChI: | InChI=1/C20H33N5O6S/c1-32-11-16(26)25-10-13(23-20(31)22-12-5-3-2-4-6-12)9-15(25)19(30)24-14(18(21)29)7-8-17(27)28/h12-15H,2-11H2,1H3,(H2,21,29)(H,24,30)(H,27,28)(H2,22,23,31)/p-1/t13-,14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=32.3943 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 470.571 g/mol | logS: -3.27565 | SlogP: -1.549 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.073484 | Sterimol/B1: 2.48746 | Sterimol/B2: 4.05949 | Sterimol/B3: 5.20576 | |||
| Sterimol/B4: 11.6894 | Sterimol/L: 20.0413 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 799.397 | Positive charged surface: 524.042 | Negative charged surface: 275.355 | Volume: 434.625 | |||
| Hydrophobic surface: 451.239 | Hydrophilic surface: 348.158 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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