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| SMILES: | S(=O)(=O)(N1CCCC1C(=O)NCc1ccc(OC)cc1)c1cc2c(cc1)cccc2 |
| InChI: | InChI=1/C23H24N2O4S/c1-29-20-11-8-17(9-12-20)16-24-23(26)22-7-4-14-25(22)30(27,28)21-13-10-18-5-2-3-6-19(18)15-21/h2-3,5-6,8-13,15,22H,4,7,14,16H2,1H3,(H,24,26)/t22-/m1/s1 |
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Potential Energy Epot(MMFF94)=87.443 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.521 g/mol | logS: -5.71955 | SlogP: 3.5843 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0616191 | Sterimol/B1: 2.71216 | Sterimol/B2: 4.92304 | Sterimol/B3: 5.37919 | |||
| Sterimol/B4: 6.95214 | Sterimol/L: 19.942 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 710.762 | Positive charged surface: 438.43 | Negative charged surface: 260.664 | Volume: 394.875 | |||
| Hydrophobic surface: 620.526 | Hydrophilic surface: 90.236 | |||||
| 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.