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| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)NC1CCCC(C)C1C)c1c2ncccc2ccc1 |
| InChI: | InChI=1/C23H31N3O3S/c1-16-7-3-11-20(17(16)2)25-23(27)19-10-6-14-26(15-19)30(28,29)21-12-4-8-18-9-5-13-24-22(18)21/h4-5,8-9,12-13,16-17,19-20H,3,6-7,10-11,14-15H2,1-2H3,(H,25,27)/t16-,17+,19+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=53.9198 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.585 g/mol | logS: -4.55654 | SlogP: 3.5764 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.118634 | Sterimol/B1: 3.21747 | Sterimol/B2: 4.32484 | Sterimol/B3: 5.54272 | |||
| Sterimol/B4: 7.28484 | Sterimol/L: 16.3707 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 667.179 | Positive charged surface: 447.108 | Negative charged surface: 216.799 | Volume: 409.625 | |||
| Hydrophobic surface: 543.322 | Hydrophilic surface: 123.857 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.