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| SMILES: | S(=O)(=O)(N)c1ccc(NC(=O)CCC(=O)NC(Cc2ccc(O)cc2)C(OC)=O)cc1 |
| InChI: | InChI=1/C20H23N3O7S/c1-30-20(27)17(12-13-2-6-15(24)7-3-13)23-19(26)11-10-18(25)22-14-4-8-16(9-5-14)31(21,28)29/h2-9,17,24H,10-12H2,1H3,(H,22,25)(H,23,26)(H2,21,28,29)/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=65.0933 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 449.484 g/mol | logS: -3.62558 | SlogP: 0.65877 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0458831 | Sterimol/B1: 2.06276 | Sterimol/B2: 3.84536 | Sterimol/B3: 4.20909 | |||
| Sterimol/B4: 11.5836 | Sterimol/L: 20.0477 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 747.054 | Positive charged surface: 463.926 | Negative charged surface: 283.129 | Volume: 391.75 | |||
| Hydrophobic surface: 456.431 | Hydrophilic surface: 290.623 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | 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
