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| SMILES: | S(=O)(=O)(N1CCN(CC1)C(=O)CCC(=O)NC1CCCc2c1cccc2)c1ccc(cc1)C |
| InChI: | InChI=1/C25H31N3O4S/c1-19-9-11-21(12-10-19)33(31,32)28-17-15-27(16-18-28)25(30)14-13-24(29)26-23-8-4-6-20-5-2-3-7-22(20)23/h2-3,5,7,9-12,23H,4,6,8,13-18H2,1H3,(H,26,29)/t23-/m1/s1 |
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Potential Energy Epot(MMFF94)=80.88 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 469.606 g/mol | logS: -4.59295 | SlogP: 2.89739 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0357754 | Sterimol/B1: 2.79121 | Sterimol/B2: 2.82397 | Sterimol/B3: 4.89405 | |||
| Sterimol/B4: 8.90434 | Sterimol/L: 21.426 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 768.035 | Positive charged surface: 500.337 | Negative charged surface: 267.698 | Volume: 443.5 | |||
| Hydrophobic surface: 649.876 | Hydrophilic surface: 118.159 | |||||
| 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.