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| SMILES: | S(C1C(C)C(N=C1C(=O)[O-])C(C(O)C)C(=O)[O-])C1CC(NC1)C(=O)N(C) C |
| InChI: | InChI=1/C17H27N3O6S/c1-7-12(11(8(2)21)16(23)24)19-13(17(25)26)14(7)27-9-5-10(18-6-9)15(22)20(3)4/h7-12,14,18,21H,5-6H2,1-4H3,(H,23,24)(H,25,26)/p-2/t7-,8-,9-,10-,11-,12+,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=103.856 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.468 g/mol | logS: -2.13878 | SlogP: -3.137 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.070788 | Sterimol/B1: 2.97645 | Sterimol/B2: 2.98376 | Sterimol/B3: 4.68819 | |||
| Sterimol/B4: 7.33998 | Sterimol/L: 18.2707 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 629.333 | Positive charged surface: 403.39 | Negative charged surface: 225.943 | Volume: 362.5 | |||
| Hydrophobic surface: 321.058 | Hydrophilic surface: 308.275 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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