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| SMILES: | S(CC([NH3+])C(=O)[O-])CCCC\C=C(/NC(=O)C1CC1(C)C)\C(=O)[O-] |
| InChI: | InChI=1/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/p-1/b12-6+/t10-,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=57.5767 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.451 g/mol | logS: -3.13067 | SlogP: -1.9536 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0329898 | Sterimol/B1: 3.36426 | Sterimol/B2: 3.6298 | Sterimol/B3: 4.17797 | |||
| Sterimol/B4: 5.27129 | Sterimol/L: 21.6618 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 656.652 | Positive charged surface: 407.57 | Negative charged surface: 249.082 | Volume: 338.125 | |||
| Hydrophobic surface: 365.155 | Hydrophilic surface: 291.497 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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: 1 | ||||
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