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| SMILES: | S(=O)(=O)(N1CCCC1C(O)=O)c1c2c3c(ccc2)C(=O)N(c3cc1)CCCC |
| InChI: | InChI=1/C20H22N2O5S/c1-2-3-11-21-15-9-10-17(13-6-4-7-14(18(13)15)19(21)23)28(26,27)22-12-5-8-16(22)20(24)25/h4,6-7,9-10,16H,2-3,5,8,11-12H2,1H3,(H,24,25)/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=79.2404 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.471 g/mol | logS: -4.98724 | SlogP: 2.8378 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0757764 | Sterimol/B1: 3.81333 | Sterimol/B2: 4.10643 | Sterimol/B3: 4.47843 | |||
| Sterimol/B4: 6.48571 | Sterimol/L: 17.4692 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 613.836 | Positive charged surface: 390.141 | Negative charged surface: 217.364 | Volume: 356.25 | |||
| Hydrophobic surface: 430.294 | Hydrophilic surface: 183.542 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules
