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| SMILES: | S(=O)(=O)(NNC(=O)C1CC=CCC1C(O)=O)c1ccc(cc1)C |
| InChI: | InChI=1/C15H18N2O5S/c1-10-6-8-11(9-7-10)23(21,22)17-16-14(18)12-4-2-3-5-13(12)15(19)20/h2-3,6-9,12-13,17H,4-5H2,1H3,(H,16,18)(H,19,20)/t12-,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=74.8552 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.384 g/mol | logS: -2.19121 | SlogP: 0.97152 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0780705 | Sterimol/B1: 2.99301 | Sterimol/B2: 3.07411 | Sterimol/B3: 4.05253 | |||
| Sterimol/B4: 7.34153 | Sterimol/L: 15.2592 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 563.703 | Positive charged surface: 318.698 | Negative charged surface: 245.005 | Volume: 293 | |||
| Hydrophobic surface: 348.08 | Hydrophilic surface: 215.623 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| 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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