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| SMILES: | s1c2c(nc1NC(=O)c1cc(F)ccc1)C(CC(=O)NCC[NH+](C)C)C1(C(C2)C(CO )(C)C(O)CC1)C |
| InChI: | InChI=1/C27H37FN4O4S/c1-26-9-8-21(34)27(2,15-33)20(26)14-19-23(18(26)13-22(35)29-10-11-32(3)4)30-25(37-19)31-24(36)16-6-5-7-17(28)12-16/h5-7,12,18,20-21,33-34H,8-11,13-15H2,1-4H3,(H,29,35)(H,30,31,36)/p+1/t18-,20+,21-,26+,27+/m1/s1 |
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Potential Energy Epot(MMFF94)=82.6661 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 533.689 g/mol | logS: -4.54179 | SlogP: 1.60077 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.065761 | Sterimol/B1: 2.20267 | Sterimol/B2: 6.38889 | Sterimol/B3: 7.3449 | |||
| Sterimol/B4: 7.93296 | Sterimol/L: 18.4609 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 815.415 | Positive charged surface: 563.89 | Negative charged surface: 251.525 | Volume: 505.125 | |||
| Hydrophobic surface: 584.568 | Hydrophilic surface: 230.847 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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: 1 | ||||
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