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| SMILES: | S(=O)(=O)(N1CCCC1C(=O)NCC(N(C)C)c1ccccc1)c1ccc(cc1)C |
| InChI: | InChI=1/C22H29N3O3S/c1-17-11-13-19(14-12-17)29(27,28)25-15-7-10-20(25)22(26)23-16-21(24(2)3)18-8-5-4-6-9-18/h4-6,8-9,11-14,20-21H,7,10,15-16H2,1-3H3,(H,23,26)/t20-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=115.092 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.558 g/mol | logS: -4.1631 | SlogP: 2.66272 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0818037 | Sterimol/B1: 2.69435 | Sterimol/B2: 3.54275 | Sterimol/B3: 5.78632 | |||
| Sterimol/B4: 7.86432 | Sterimol/L: 19.368 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 693.104 | Positive charged surface: 459.968 | Negative charged surface: 233.137 | Volume: 402 | |||
| Hydrophobic surface: 620.36 | Hydrophilic surface: 72.744 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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