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| SMILES: | S(=O)(=O)(N(CC)c1ccccc1)c1ccc(cc1)C(=O)NC1CCCc2c1cccc2 |
| InChI: | InChI=1/C25H26N2O3S/c1-2-27(21-11-4-3-5-12-21)31(29,30)22-17-15-20(16-18-22)25(28)26-24-14-8-10-19-9-6-7-13-23(19)24/h3-7,9,11-13,15-18,24H,2,8,10,14H2,1H3,(H,26,28)/t24-/m1/s1 |
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Potential Energy Epot(MMFF94)=97.4133 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 434.56 g/mol | logS: -6.2644 | SlogP: 4.80467 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0711924 | Sterimol/B1: 2.56377 | Sterimol/B2: 4.48371 | Sterimol/B3: 4.75625 | |||
| Sterimol/B4: 7.50313 | Sterimol/L: 19.6656 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.603 | Positive charged surface: 396.497 | Negative charged surface: 296.106 | Volume: 415 | |||
| Hydrophobic surface: 587.857 | Hydrophilic surface: 104.746 | |||||
| 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.