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| SMILES: | s1c2c(CCCC2)c(C(=O)NC2CC2)c1NC(=O)C1c2c(Oc3c1cccc3)cccc2 |
| InChI: | InChI=1/C26H24N2O3S/c29-24(22-16-7-1-4-10-19(16)31-20-11-5-2-8-17(20)22)28-26-23(25(30)27-15-13-14-15)18-9-3-6-12-21(18)32-26/h1-2,4-5,7-8,10-11,15,22H,3,6,9,12-14H2,(H,27,30)(H,28,29) |
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Potential Energy Epot(MMFF94)=115.352 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 444.555 g/mol | logS: -7.36008 | SlogP: 5.39534 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.156685 | Sterimol/B1: 2.44779 | Sterimol/B2: 3.88516 | Sterimol/B3: 7.41538 | |||
| Sterimol/B4: 8.6978 | Sterimol/L: 16.174 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 717.183 | Positive charged surface: 441.962 | Negative charged surface: 275.22 | Volume: 417.625 | |||
| Hydrophobic surface: 627.069 | Hydrophilic surface: 90.114 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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.