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| SMILES: | S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)N(C(C(=O)NC1CCCC1)c1ccc(cc 1)C)Cc1ccccc1 |
| InChI: | InChI=1/C32H37N3O5S/c1-24-11-13-26(14-12-24)30(31(36)33-28-9-5-6-10-28)35(23-25-7-3-2-4-8-25)32(37)27-15-17-29(18-16-27)41(38,39)34-19-21-40-22-20-34/h2-4,7-8,11-18,28,30H,5-6,9-10,19-23H2,1H3,(H,33,36)/t30-/m1/s1 |
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Potential Energy Epot(MMFF94)=339.242 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 575.73 g/mol | logS: -6.76827 | SlogP: 4.82032 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.182598 | Sterimol/B1: 2.39427 | Sterimol/B2: 2.65366 | Sterimol/B3: 8.76909 | |||
| Sterimol/B4: 10.237 | Sterimol/L: 18.085 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 802.764 | Positive charged surface: 544.681 | Negative charged surface: 258.083 | Volume: 537.375 | |||
| Hydrophobic surface: 702.04 | Hydrophilic surface: 100.724 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.