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| SMILES: | s1cccc1C=1NC2=NC(SCC(=O)Nc3ccc(NC(=O)C)cc3)=NC(=O)C2=C(C=1)C (F)(F)F |
| InChI: | InChI=1/C22H16F3N5O3S2/c1-11(31)26-12-4-6-13(7-5-12)27-17(32)10-35-21-29-19-18(20(33)30-21)14(22(23,24)25)9-15(28-19)16-3-2-8-34-16/h2-9H,10H2,1H3,(H,26,31)(H,27,32)(H,28,29,30,33) |
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Potential Energy Epot(MMFF94)=92.5995 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 519.528 g/mol | logS: -8.0326 | SlogP: 4.596 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0101103 | Sterimol/B1: 2.60717 | Sterimol/B2: 3.92721 | Sterimol/B3: 4.52614 | |||
| Sterimol/B4: 6.44748 | Sterimol/L: 25.3545 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 762.542 | Positive charged surface: 357.796 | Negative charged surface: 404.746 | Volume: 415.75 | |||
| Hydrophobic surface: 449.805 | Hydrophilic surface: 312.737 | |||||
| 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.