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| SMILES: | S(=O)(=O)(N1CCCCCC1)c1cc(C(=O)NC2CCCc3c2cccc3)c(OC)cc1 |
| InChI: | InChI=1/C24H30N2O4S/c1-30-23-14-13-19(31(28,29)26-15-6-2-3-7-16-26)17-21(23)24(27)25-22-12-8-10-18-9-4-5-11-20(18)22/h4-5,9,11,13-14,17,22H,2-3,6-8,10,12,15-16H2,1H3,(H,25,27)/t22-/m0/s1 |
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Potential Energy Epot(MMFF94)=99.2916 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 442.58 g/mol | logS: -5.11963 | SlogP: 4.16277 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.129299 | Sterimol/B1: 2.09532 | Sterimol/B2: 4.90865 | Sterimol/B3: 5.06095 | |||
| Sterimol/B4: 10.7542 | Sterimol/L: 16.4056 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.16 | Positive charged surface: 488.951 | Negative charged surface: 223.209 | Volume: 418.125 | |||
| Hydrophobic surface: 639.237 | Hydrophilic surface: 72.923 | |||||
| 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.