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| SMILES: | s1cc(nc1NC(=O)CN(C(=O)C1CCCCC1)C1CC1)CC(=O)N1CCN(CC1)Cc1cccc c1 |
| InChI: | InChI=1/C28H37N5O3S/c34-25(19-33(24-11-12-24)27(36)22-9-5-2-6-10-22)30-28-29-23(20-37-28)17-26(35)32-15-13-31(14-16-32)18-21-7-3-1-4-8-21/h1,3-4,7-8,20,22,24H,2,5-6,9-19H2,(H,29,30,34) |
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Potential Energy Epot(MMFF94)=134.961 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 523.702 g/mol | logS: -5.60098 | SlogP: 3.80617 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0300338 | Sterimol/B1: 4.36558 | Sterimol/B2: 4.50357 | Sterimol/B3: 4.52375 | |||
| Sterimol/B4: 5.58296 | Sterimol/L: 26.5494 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 875.445 | Positive charged surface: 605.963 | Negative charged surface: 269.482 | Volume: 507.75 | |||
| Hydrophobic surface: 725.026 | Hydrophilic surface: 150.419 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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
