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| SMILES: | S1(=O)(=O)N(CC(O)Cn2c3CCCCc3c3c2cccc3)C(=O)c2c1cccc2 |
| InChI: | InChI=1/C22H22N2O4S/c25-15(14-24-22(26)18-9-3-6-12-21(18)29(24,27)28)13-23-19-10-4-1-7-16(19)17-8-2-5-11-20(17)23/h1,3-4,6-7,9-10,12,15,25H,2,5,8,11,13-14H2/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=58.0259 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.494 g/mol | logS: -4.69099 | SlogP: 2.99204 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0949043 | Sterimol/B1: 2.29701 | Sterimol/B2: 3.10532 | Sterimol/B3: 5.34135 | |||
| Sterimol/B4: 8.76854 | Sterimol/L: 16.4288 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 634.396 | Positive charged surface: 373.002 | Negative charged surface: 255.551 | Volume: 373.625 | |||
| Hydrophobic surface: 520.884 | Hydrophilic surface: 113.512 | |||||
| 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.