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| SMILES: | S(Cc1nc(oc1C)-c1cc(OC)ccc1)CC(=O)NC1CCCC(C)C1C |
| InChI: | InChI=1/C22H30N2O3S/c1-14-7-5-10-19(15(14)2)23-21(25)13-28-12-20-16(3)27-22(24-20)17-8-6-9-18(11-17)26-4/h6,8-9,11,14-15,19H,5,7,10,12-13H2,1-4H3,(H,23,25)/t14-,15-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=94.7224 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.559 g/mol | logS: -6.7279 | SlogP: 5.09912 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0348637 | Sterimol/B1: 2.32385 | Sterimol/B2: 3.26556 | Sterimol/B3: 4.48093 | |||
| Sterimol/B4: 8.56115 | Sterimol/L: 22.3745 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 733.499 | Positive charged surface: 508.43 | Negative charged surface: 225.069 | Volume: 397.875 | |||
| Hydrophobic surface: 592.941 | Hydrophilic surface: 140.558 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.