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| SMILES: | S(=O)(=O)(N1CCOCC1)c1cc(C(=O)NC2CCCc3c2cccc3)c(cc1)C |
| InChI: | InChI=1/C22H26N2O4S/c1-16-9-10-18(29(26,27)24-11-13-28-14-12-24)15-20(16)22(25)23-21-8-4-6-17-5-2-3-7-19(17)21/h2-3,5,7,9-10,15,21H,4,6,8,11-14H2,1H3,(H,23,25)/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=96.8365 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.526 g/mol | logS: -4.87873 | SlogP: 2.91879 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0934114 | Sterimol/B1: 2.2385 | Sterimol/B2: 2.2414 | Sterimol/B3: 5.85124 | |||
| Sterimol/B4: 9.30867 | Sterimol/L: 16.9532 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 667.472 | Positive charged surface: 440.455 | Negative charged surface: 227.017 | Volume: 384.5 | |||
| Hydrophobic surface: 581.585 | Hydrophilic surface: 85.887 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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.