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| SMILES: | S(C(=O)C1(NC(=O)C(C)C1O)C(O)CC(C)C)CC(NC(=O)C)C(=O)[O-] |
| InChI: | InChI=1/C16H26N2O7S/c1-7(2)5-11(20)16(12(21)8(3)13(22)18-16)15(25)26-6-10(14(23)24)17-9(4)19/h7-8,10-12,20-21H,5-6H2,1-4H3,(H,17,19)(H,18,22)(H,23,24)/p-1/t8-,10+,11+,12+,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=61.8013 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.449 g/mol | logS: -2.96539 | SlogP: -2.2266 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.191267 | Sterimol/B1: 2.24646 | Sterimol/B2: 3.9369 | Sterimol/B3: 4.85171 | |||
| Sterimol/B4: 10.1962 | Sterimol/L: 13.6836 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 631.673 | Positive charged surface: 382.409 | Negative charged surface: 249.265 | Volume: 348.5 | |||
| Hydrophobic surface: 319.605 | Hydrophilic surface: 312.068 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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: 1 | ||||
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