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| SMILES: | s1c2c(CCCC2)c(C(=O)N)c1NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cc(c cc1C)C(C)(C)C |
| InChI: | InChI=1/C29H33N3O6S2/c1-17-13-14-18(29(2,3)4)15-23(17)40(36,37)32-21-11-7-5-9-19(21)28(35)38-16-24(33)31-27-25(26(30)34)20-10-6-8-12-22(20)39-27/h5,7,9,11,13-15,32H,6,8,10,12,16H2,1-4H3,(H2,30,34)(H,31,33) |
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Potential Energy Epot(MMFF94)=139.945 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 583.73 g/mol | logS: -8.91087 | SlogP: 4.92796 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0224618 | Sterimol/B1: 2.44907 | Sterimol/B2: 2.71837 | Sterimol/B3: 5.38574 | |||
| Sterimol/B4: 8.383 | Sterimol/L: 25.0272 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 877.851 | Positive charged surface: 534.794 | Negative charged surface: 343.058 | Volume: 525.875 | |||
| Hydrophobic surface: 604.255 | Hydrophilic surface: 273.596 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.