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| SMILES: | S(=O)(=O)(N1CCOCC1)c1ccc(cc1)CCC(=O)NC1CCCc2c1cccc2 |
| InChI: | InChI=1/C23H28N2O4S/c26-23(24-22-7-3-5-19-4-1-2-6-21(19)22)13-10-18-8-11-20(12-9-18)30(27,28)25-14-16-29-17-15-25/h1-2,4,6,8-9,11-12,22H,3,5,7,10,13-17H2,(H,24,26)/t22-/m1/s1 |
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Potential Energy Epot(MMFF94)=77.4774 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 428.553 g/mol | logS: -4.3482 | SlogP: 2.92934 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0239042 | Sterimol/B1: 2.50424 | Sterimol/B2: 3.2427 | Sterimol/B3: 4.38315 | |||
| Sterimol/B4: 7.50362 | Sterimol/L: 20.8736 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.33 | Positive charged surface: 470.922 | Negative charged surface: 237.408 | Volume: 407.25 | |||
| Hydrophobic surface: 605.185 | Hydrophilic surface: 103.145 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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.