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| SMILES: | S(=O)(=O)(N1CCCC1C(=O)Nc1c(cccc1C)CC)c1cc2c(cc1)cccc2 |
| InChI: | InChI=1/C24H26N2O3S/c1-3-18-11-6-8-17(2)23(18)25-24(27)22-12-7-15-26(22)30(28,29)21-14-13-19-9-4-5-10-20(19)16-21/h4-6,8-11,13-14,16,22H,3,7,12,15H2,1-2H3,(H,25,27)/t22-/m0/s1 |
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Potential Energy Epot(MMFF94)=153.289 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.549 g/mol | logS: -6.56129 | SlogP: 4.50239 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0903102 | Sterimol/B1: 3.51825 | Sterimol/B2: 4.84932 | Sterimol/B3: 6.33365 | |||
| Sterimol/B4: 6.6043 | Sterimol/L: 15.6846 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 631.353 | Positive charged surface: 367.821 | Negative charged surface: 254.353 | Volume: 397.875 | |||
| Hydrophobic surface: 550.752 | Hydrophilic surface: 80.601 | |||||
| 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.