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| SMILES: | s1c2c(cc1C([NH+]1CCCC1C(O)=O)c1cc(F)ccc1OC)cccc2 |
| InChI: | InChI=1/C21H20FNO3S/c1-26-17-9-8-14(22)12-15(17)20(23-10-4-6-16(23)21(24)25)19-11-13-5-2-3-7-18(13)27-19/h2-3,5,7-9,11-12,16,20H,4,6,10H2,1H3,(H,24,25)/p+1/t16-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=57.6608 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.467 g/mol | logS: -5.54677 | SlogP: 3.3658 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.271551 | Sterimol/B1: 2.30346 | Sterimol/B2: 2.51047 | Sterimol/B3: 7.57407 | |||
| Sterimol/B4: 9.21489 | Sterimol/L: 14.8165 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 613.604 | Positive charged surface: 377.14 | Negative charged surface: 231.274 | Volume: 358.25 | |||
| Hydrophobic surface: 533.034 | Hydrophilic surface: 80.57 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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