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| SMILES: | S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)Nc1ccc(cc1)C12CC3(O)CC(C1)C C(C2)C3 |
| InChI: | InChI=1/C27H34N2O4S/c1-3-29(4-2)34(32,33)24-11-5-21(6-12-24)25(30)28-23-9-7-22(8-10-23)26-14-19-13-20(15-26)17-27(31,16-19)18-26/h5-12,19-20,31H,3-4,13-18H2,1-2H3,(H,28,30)/t19-,20+,26+,27- |
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Potential Energy Epot(MMFF94)=113.946 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 482.645 g/mol | logS: -6.25461 | SlogP: 4.5521 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0358655 | Sterimol/B1: 2.57014 | Sterimol/B2: 3.31725 | Sterimol/B3: 4.80989 | |||
| Sterimol/B4: 6.50066 | Sterimol/L: 22.1622 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 754.135 | Positive charged surface: 489.059 | Negative charged surface: 265.076 | Volume: 458 | |||
| Hydrophobic surface: 578.638 | Hydrophilic surface: 175.497 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.