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| SMILES: | s1c2c(nc1NC(=O)c1c(F)cccc1F)C(CC(=O)NCC[NH+]1CCOCC1)C1(C(C2) C(CO)(C)C(O)CC1)C |
| InChI: | InChI=1/C29H38F2N4O5S/c1-28-7-6-22(37)29(2,16-36)21(28)15-20-25(17(28)14-23(38)32-8-9-35-10-12-40-13-11-35)33-27(41-20)34-26(39)24-18(30)4-3-5-19(24)31/h3-5,17,21-22,36-37H,6-16H2,1-2H3,(H,32,38)(H,33,34,39)/p+1/t17-,21+,22-,28+,29+/m1/s1 |
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Potential Energy Epot(MMFF94)=106.324 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 593.716 g/mol | logS: -5.12825 | SlogP: 1.51047 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0616301 | Sterimol/B1: 2.21529 | Sterimol/B2: 6.42514 | Sterimol/B3: 6.67139 | |||
| Sterimol/B4: 9.89739 | Sterimol/L: 18.7769 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 844.975 | Positive charged surface: 591.841 | Negative charged surface: 253.134 | Volume: 536.25 | |||
| Hydrophobic surface: 634.416 | Hydrophilic surface: 210.559 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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