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| SMILES: | S(=O)(=O)(N1CC(CC(C1)C)C)c1cc(ccc1)C(=O)NC1CCCC(C)C1C |
| InChI: | InChI=1/C22H34N2O3S/c1-15-11-16(2)14-24(13-15)28(26,27)20-9-6-8-19(12-20)22(25)23-21-10-5-7-17(3)18(21)4/h6,8-9,12,15-18,21H,5,7,10-11,13-14H2,1-4H3,(H,23,25)/t15-,16+,17-,18-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=60.4638 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.591 g/mol | logS: -4.79039 | SlogP: 3.9077 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0588347 | Sterimol/B1: 2.4518 | Sterimol/B2: 4.80163 | Sterimol/B3: 6.14921 | |||
| Sterimol/B4: 6.56152 | Sterimol/L: 19.334 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.137 | Positive charged surface: 457.856 | Negative charged surface: 229.28 | Volume: 403.25 | |||
| Hydrophobic surface: 522.901 | Hydrophilic surface: 164.236 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.