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| SMILES: | SC1N(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2)C(=O)NC(=O)C1C |
| InChI: | InChI=1/C24H24N2O7S/c1-14-20(27)25-24(30)26(21(14)34)19-12-17(33-23(29)16-10-6-3-7-11-16)18(32-19)13-31-22(28)15-8-4-2-5-9-15/h2-11,14,17-19,21,34H,12-13H2,1H3,(H,25,27,30)/t14-,17+,18+,19+,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=50.7384 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 484.529 g/mol | logS: -5.71349 | SlogP: 2.6278 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.171426 | Sterimol/B1: 2.23663 | Sterimol/B2: 4.87838 | Sterimol/B3: 6.584 | |||
| Sterimol/B4: 9.50903 | Sterimol/L: 16.5331 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 748 | Positive charged surface: 407.342 | Negative charged surface: 340.658 | Volume: 431.875 | |||
| Hydrophobic surface: 518.185 | Hydrophilic surface: 229.815 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.