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| SMILES: | s1cccc1C(=O)N(C(C(=O)NC1CCCCC1)c1ccccc1)CCOC |
| InChI: | InChI=1/C22H28N2O3S/c1-27-15-14-24(22(26)19-13-8-16-28-19)20(17-9-4-2-5-10-17)21(25)23-18-11-6-3-7-12-18/h2,4-5,8-10,13,16,18,20H,3,6-7,11-12,14-15H2,1H3,(H,23,25)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=165.348 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.543 g/mol | logS: -4.78594 | SlogP: 4.1224 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0929306 | Sterimol/B1: 3.20283 | Sterimol/B2: 4.64112 | Sterimol/B3: 5.13975 | |||
| Sterimol/B4: 7.38744 | Sterimol/L: 16.2909 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.374 | Positive charged surface: 449.653 | Negative charged surface: 199.721 | Volume: 388.625 | |||
| Hydrophobic surface: 595.982 | Hydrophilic surface: 53.392 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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.