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| SMILES: | S(C(C(O)(Cn1ncnc1)c1ccc(F)cc1F)C)C1COC(OC1)\C=C\C=C\c1ccc(cc 1F)C#N |
| InChI: | InChI=1/C27H25F3N4O3S/c1-18(27(35,15-34-17-32-16-33-34)23-9-8-21(28)11-25(23)30)38-22-13-36-26(37-14-22)5-3-2-4-20-7-6-19(12-31)10-24(20)29/h2-11,16-18,22,26,35H,13-15H2,1H3/b4-2+,5-3+/t18-,22-,26+,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=136.042 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 542.582 g/mol | logS: -7.40555 | SlogP: 5.16558 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0598492 | Sterimol/B1: 3.01953 | Sterimol/B2: 4.78255 | Sterimol/B3: 6.10115 | |||
| Sterimol/B4: 6.87662 | Sterimol/L: 22.664 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 811.287 | Positive charged surface: 455.026 | Negative charged surface: 356.261 | Volume: 479.125 | |||
| Hydrophobic surface: 580.905 | Hydrophilic surface: 230.382 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.