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| SMILES: | s1cccc1-c1nc2N=C(SCC(=O)NC3CCCCCC3)NC(=O)c2c(c1)C(F)(F)F |
| InChI: | InChI=1/C21H21F3N4O2S2/c22-21(23,24)13-10-14(15-8-5-9-31-15)26-18-17(13)19(30)28-20(27-18)32-11-16(29)25-12-6-3-1-2-4-7-12/h5,8-10,12H,1-4,6-7,11H2,(H,25,29)(H,26,27,28,30) |
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Potential Energy Epot(MMFF94)=52.5716 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 482.551 g/mol | logS: -7.52562 | SlogP: 5.4435 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0230246 | Sterimol/B1: 2.40247 | Sterimol/B2: 3.46744 | Sterimol/B3: 3.72041 | |||
| Sterimol/B4: 10.3883 | Sterimol/L: 19.2901 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.601 | Positive charged surface: 379.282 | Negative charged surface: 333.319 | Volume: 400.625 | |||
| Hydrophobic surface: 453.107 | Hydrophilic surface: 259.494 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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.