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| SMILES: | S(=O)(=O)(N(C)c1ccc(OC)cc1)c1cc(ccc1)C(=O)NC1CCCc2c1cccc2 |
| InChI: | InChI=1/C25H26N2O4S/c1-27(20-13-15-21(31-2)16-14-20)32(29,30)22-10-5-9-19(17-22)25(28)26-24-12-6-8-18-7-3-4-11-23(18)24/h3-5,7,9-11,13-17,24H,6,8,12H2,1-2H3,(H,26,28)/t24-/m0/s1 |
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Potential Energy Epot(MMFF94)=107.226 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 450.559 g/mol | logS: -5.98757 | SlogP: 4.42317 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0575838 | Sterimol/B1: 2.13985 | Sterimol/B2: 2.90256 | Sterimol/B3: 5.80379 | |||
| Sterimol/B4: 6.80634 | Sterimol/L: 20.4685 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 730.077 | Positive charged surface: 450.885 | Negative charged surface: 279.192 | Volume: 420.625 | |||
| Hydrophobic surface: 635.418 | Hydrophilic surface: 94.659 | |||||
| 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.