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| SMILES: | S(CCC(=O)NCCCn1ccnc1)c1nc(cc(n1)C(F)(F)F)-c1cc2OCOc2cc1 |
| InChI: | InChI=1/C21H20F3N5O3S/c22-21(23,24)18-11-15(14-2-3-16-17(10-14)32-13-31-16)27-20(28-18)33-9-4-19(30)26-5-1-7-29-8-6-25-12-29/h2-3,6,8,10-12H,1,4-5,7,9,13H2,(H,26,30) |
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Potential Energy Epot(MMFF94)=67.0005 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 479.483 g/mol | logS: -6.01946 | SlogP: 4.3542 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0113362 | Sterimol/B1: 3.46386 | Sterimol/B2: 3.75247 | Sterimol/B3: 4.9866 | |||
| Sterimol/B4: 5.99518 | Sterimol/L: 24.6162 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 760.838 | Positive charged surface: 458.299 | Negative charged surface: 297.004 | Volume: 404.75 | |||
| Hydrophobic surface: 457.245 | Hydrophilic surface: 303.593 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.