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| SMILES: | S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)Cc1ccc(O)cc1 |
| InChI: | InChI=1/C16H18N2O5S/c1-16(2)12(15(22)23)18-13(21)11(14(18)24-16)17-10(20)7-8-3-5-9(19)6-4-8/h3-6,11-12,14,19H,7H2,1-2H3,(H,17,20)(H,22,23)/p-1/t11-,12+,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=77.8369 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 349.387 g/mol | logS: -3.37811 | SlogP: -0.76833 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0975286 | Sterimol/B1: 2.43485 | Sterimol/B2: 2.55131 | Sterimol/B3: 5.54355 | |||
| Sterimol/B4: 6.54585 | Sterimol/L: 15.6813 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 566.267 | Positive charged surface: 272.682 | Negative charged surface: 263.984 | Volume: 307.75 | |||
| Hydrophobic surface: 304.89 | Hydrophilic surface: 261.377 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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