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| SMILES: | S(=O)(=O)(N(Cc1ccccc1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)c1cc c(cc1)C |
| InChI: | InChI=1/C26H26N2O7S/c1-18-7-13-22(14-8-18)36(34,35)28(17-19-5-3-2-4-6-19)21-11-9-20(10-12-21)25(31)27-23(26(32)33)15-16-24(29)30/h2-14,23H,15-17H2,1H3,(H,27,31)(H,29,30)(H,32,33)/t23-/m0/s1 |
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Potential Energy Epot(MMFF94)=87.716 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 510.567 g/mol | logS: -5.58562 | SlogP: 3.70472 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0560562 | Sterimol/B1: 2.28864 | Sterimol/B2: 3.84428 | Sterimol/B3: 4.30564 | |||
| Sterimol/B4: 12.6071 | Sterimol/L: 18.2126 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 790.37 | Positive charged surface: 444.583 | Negative charged surface: 345.787 | Volume: 461.375 | |||
| Hydrophobic surface: 530.802 | Hydrophilic surface: 259.568 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules
