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| SMILES: | S1C2N(C(C(=O)NC(C(O)C)C(=O)[O-])C1(C)C)C(=O)c1c2cccc1 |
| InChI: | InChI=1/C17H20N2O5S/c1-8(20)11(16(23)24)18-13(21)12-17(2,3)25-15-10-7-5-4-6-9(10)14(22)19(12)15/h4-8,11-12,15,20H,1-3H3,(H,18,21)(H,23,24)/p-1/t8-,11-,12+,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=81.5249 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 363.414 g/mol | logS: -3.77682 | SlogP: -0.254 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0897843 | Sterimol/B1: 2.4913 | Sterimol/B2: 2.88744 | Sterimol/B3: 4.00204 | |||
| Sterimol/B4: 8.41207 | Sterimol/L: 14.9301 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 564.161 | Positive charged surface: 296.094 | Negative charged surface: 268.066 | Volume: 322.75 | |||
| Hydrophobic surface: 333.677 | Hydrophilic surface: 230.484 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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