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| SMILES: | s1cccc1C(N(CC1OCCC1)C(=O)Cn1nc(nn1)-c1ccc(F)cc1)C(=O)NCCC(C) C |
| InChI: | InChI=1/C25H31FN6O3S/c1-17(2)11-12-27-25(34)23(21-6-4-14-36-21)31(15-20-5-3-13-35-20)22(33)16-32-29-24(28-30-32)18-7-9-19(26)10-8-18/h4,6-10,14,17,20,23H,3,5,11-13,15-16H2,1-2H3,(H,27,34)/t20-,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=132.518 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 514.626 g/mol | logS: -6.27827 | SlogP: 3.8138 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.154801 | Sterimol/B1: 4.63898 | Sterimol/B2: 5.81817 | Sterimol/B3: 6.2268 | |||
| Sterimol/B4: 11.1541 | Sterimol/L: 16.9268 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 836.073 | Positive charged surface: 525.802 | Negative charged surface: 310.271 | Volume: 474.75 | |||
| Hydrophobic surface: 704.154 | Hydrophilic surface: 131.919 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | 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.