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| SMILES: | S(=O)(=O)(N1CCN(CC1)C(=O)C)c1cc(ccc1)C(=O)NC1CCCc2c1cccc2 |
| InChI: | InChI=1/C23H27N3O4S/c1-17(27)25-12-14-26(15-13-25)31(29,30)20-9-4-8-19(16-20)23(28)24-22-11-5-7-18-6-2-3-10-21(18)22/h2-4,6,8-10,16,22H,5,7,11-15H2,1H3,(H,24,28)/t22-/m0/s1 |
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Potential Energy Epot(MMFF94)=88.7859 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 441.552 g/mol | logS: -4.33611 | SlogP: 2.44227 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0819044 | Sterimol/B1: 2.11712 | Sterimol/B2: 4.48803 | Sterimol/B3: 4.62747 | |||
| Sterimol/B4: 7.84055 | Sterimol/L: 19.3458 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 702.179 | Positive charged surface: 438.019 | Negative charged surface: 264.159 | Volume: 408.75 | |||
| Hydrophobic surface: 580.951 | Hydrophilic surface: 121.228 | |||||
| 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.