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| SMILES: | S(=O)(=O)(N1CCCC1)c1cc2c(n(cc2)CC(=O)NC2CCCC(C)C2C)cc1 |
| InChI: | InChI=1/C22H31N3O3S/c1-16-6-5-7-20(17(16)2)23-22(26)15-24-13-10-18-14-19(8-9-21(18)24)29(27,28)25-11-3-4-12-25/h8-10,13-14,16-17,20H,3-7,11-12,15H2,1-2H3,(H,23,26)/t16-,17+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=48.3174 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.574 g/mol | logS: -4.39543 | SlogP: 3.6331 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0452369 | Sterimol/B1: 3.61491 | Sterimol/B2: 4.59057 | Sterimol/B3: 4.86837 | |||
| Sterimol/B4: 5.64983 | Sterimol/L: 20.7107 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 697.681 | Positive charged surface: 469.769 | Negative charged surface: 223.35 | Volume: 403.25 | |||
| Hydrophobic surface: 558.1 | Hydrophilic surface: 139.581 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.