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| SMILES: | s1cccc1C(=O)N1CCN(CC1C(=O)NC(Cc1cccnc1)C(OC)=O)C(=O)c1cc(F)c cc1 |
| InChI: | InChI=1/C26H25FN4O5S/c1-36-26(35)20(13-17-5-3-9-28-15-17)29-23(32)21-16-30(24(33)18-6-2-7-19(27)14-18)10-11-31(21)25(34)22-8-4-12-37-22/h2-9,12,14-15,20-21H,10-11,13,16H2,1H3,(H,29,32)/t20-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=201.212 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 524.573 g/mol | logS: -4.66196 | SlogP: 2.14947 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0549196 | Sterimol/B1: 3.27257 | Sterimol/B2: 3.76327 | Sterimol/B3: 5.24727 | |||
| Sterimol/B4: 10.6119 | Sterimol/L: 18.1262 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 783.104 | Positive charged surface: 479.179 | Negative charged surface: 303.924 | Volume: 465.375 | |||
| Hydrophobic surface: 684.016 | Hydrophilic surface: 99.088 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.