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| SMILES: | s1cccc1C(=O)NCC(=O)N(C(C(=O)NC1CCCC1)c1ccccc1)CC=C |
| InChI: | InChI=1/C23H27N3O3S/c1-2-14-26(20(27)16-24-22(28)19-13-8-15-30-19)21(17-9-4-3-5-10-17)23(29)25-18-11-6-7-12-18/h2-5,8-10,13,15,18,21H,1,6-7,11-12,14,16H2,(H,24,28)(H,25,29)/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=110.326 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.553 g/mol | logS: -4.79688 | SlogP: 3.3881 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0765176 | Sterimol/B1: 2.097 | Sterimol/B2: 2.45639 | Sterimol/B3: 5.96185 | |||
| Sterimol/B4: 8.84057 | Sterimol/L: 20.0328 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 716.064 | Positive charged surface: 414.993 | Negative charged surface: 301.07 | Volume: 409.375 | |||
| Hydrophobic surface: 584.408 | Hydrophilic surface: 131.656 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.