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| SMILES: | s1cccc1S(=O)(=O)N1Cc2c(CC1C(=O)NC1CCCc3c1cccc3)cccc2 |
| InChI: | InChI=1/C24H24N2O3S2/c27-24(25-21-12-5-10-17-7-3-4-11-20(17)21)22-15-18-8-1-2-9-19(18)16-26(22)31(28,29)23-13-6-14-30-23/h1-4,6-9,11,13-14,21-22H,5,10,12,15-16H2,(H,25,27)/t21-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=117.359 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 452.599 g/mol | logS: -6.05655 | SlogP: 4.41934 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.196214 | Sterimol/B1: 3.27616 | Sterimol/B2: 3.57952 | Sterimol/B3: 6.51477 | |||
| Sterimol/B4: 7.48225 | Sterimol/L: 16.219 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.861 | Positive charged surface: 379.677 | Negative charged surface: 284.183 | Volume: 406.75 | |||
| Hydrophobic surface: 603.265 | Hydrophilic surface: 60.596 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.