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| SMILES: | S(=O)(=O)(N1CCCC1C(=O)NCCc1ccccc1)c1ccc(S(=O)(=O)N(C)C)cc1 |
| InChI: | InChI=1/C21H27N3O5S2/c1-23(2)30(26,27)18-10-12-19(13-11-18)31(28,29)24-16-6-9-20(24)21(25)22-15-14-17-7-4-3-5-8-17/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3,(H,22,25)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=69.5806 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.595 g/mol | logS: -3.76632 | SlogP: 1.44887 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0417621 | Sterimol/B1: 3.79787 | Sterimol/B2: 4.42086 | Sterimol/B3: 4.96902 | |||
| Sterimol/B4: 7.71808 | Sterimol/L: 21.1848 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 740.843 | Positive charged surface: 471.606 | Negative charged surface: 269.238 | Volume: 417.25 | |||
| Hydrophobic surface: 609.197 | Hydrophilic surface: 131.646 | |||||
| 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.