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| SMILES: | s1cccc1C(=O)N1CCN(S(=O)(=O)C)CC1C(=O)NC(CC1CCCCC1)C(=O)N |
| InChI: | InChI=1/C20H30N4O5S2/c1-31(28,29)23-9-10-24(20(27)17-8-5-11-30-17)16(13-23)19(26)22-15(18(21)25)12-14-6-3-2-4-7-14/h5,8,11,14-16H,2-4,6-7,9-10,12-13H2,1H3,(H2,21,25)(H,22,26)/t15-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=112.791 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 470.615 g/mol | logS: -4.71874 | SlogP: 0.7746 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0928175 | Sterimol/B1: 2.08875 | Sterimol/B2: 3.69091 | Sterimol/B3: 3.91313 | |||
| Sterimol/B4: 11.0838 | Sterimol/L: 17.6279 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 681.843 | Positive charged surface: 430.159 | Negative charged surface: 251.685 | Volume: 417.5 | |||
| Hydrophobic surface: 508.442 | Hydrophilic surface: 173.401 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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.