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| SMILES: | s1cccc1CC(=O)N(C(C(=O)NC1CCCC1)c1oc(cc1)C)CCOC |
| InChI: | InChI=1/C21H28N2O4S/c1-15-9-10-18(27-15)20(21(25)22-16-6-3-4-7-16)23(11-12-26-2)19(24)14-17-8-5-13-28-17/h5,8-10,13,16,20H,3-4,6-7,11-12,14H2,1-2H3,(H,22,25)/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=103.589 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.531 g/mol | logS: -4.39715 | SlogP: 3.56259 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.296901 | Sterimol/B1: 2.0415 | Sterimol/B2: 3.73687 | Sterimol/B3: 8.38692 | |||
| Sterimol/B4: 8.65838 | Sterimol/L: 14.742 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.206 | Positive charged surface: 477.756 | Negative charged surface: 200.449 | Volume: 391.5 | |||
| Hydrophobic surface: 648.558 | Hydrophilic surface: 29.648 | |||||
| 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.