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| SMILES: | S(=O)(=O)(N1CCCC1C(=O)Nc1ccccc1C(=O)[O-])c1ccc(cc1)C |
| InChI: | InChI=1/C19H20N2O5S/c1-13-8-10-14(11-9-13)27(25,26)21-12-4-7-17(21)18(22)20-16-6-3-2-5-15(16)19(23)24/h2-3,5-6,8-11,17H,4,7,12H2,1H3,(H,20,22)(H,23,24)/p-1/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=38.1278 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.436 g/mol | logS: -4.55102 | SlogP: 1.15032 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.110572 | Sterimol/B1: 2.45776 | Sterimol/B2: 4.20744 | Sterimol/B3: 4.52905 | |||
| Sterimol/B4: 7.85258 | Sterimol/L: 16.7729 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 609.514 | Positive charged surface: 322.371 | Negative charged surface: 287.143 | Volume: 348 | |||
| Hydrophobic surface: 457.502 | Hydrophilic surface: 152.012 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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