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| SMILES: | s1cccc1C1=NC=C(N)C(=O)N1CC(=O)NC(C(C)C)C(=O)C(F)(F)C(=O)NCC[ NH+]1CCOCC1 |
| InChI: | InChI=1/C23H30F2N6O5S/c1-14(2)18(19(33)23(24,25)22(35)27-5-6-30-7-9-36-10-8-30)29-17(32)13-31-20(16-4-3-11-37-16)28-12-15(26)21(31)34/h3-4,11-12,14,18H,5-10,13,26H2,1-2H3,(H,27,35)(H,29,32)/p+1/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=109.078 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 541.6 g/mol | logS: -4.16765 | SlogP: -1.0666 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0894318 | Sterimol/B1: 3.0375 | Sterimol/B2: 3.72662 | Sterimol/B3: 4.4487 | |||
| Sterimol/B4: 9.198 | Sterimol/L: 16.1217 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 696.404 | Positive charged surface: 466.994 | Negative charged surface: 229.41 | Volume: 477.5 | |||
| Hydrophobic surface: 454.529 | Hydrophilic surface: 241.875 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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