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| SMILES: | Clc1cc(NC(=O)c2cc(S(=O)(=O)N(CC3OCCC3)Cc3occc3)ccc2F)ccc1F |
| InChI: | InChI=1/C23H21ClF2N2O5S/c24-20-11-15(5-7-22(20)26)27-23(29)19-12-18(6-8-21(19)25)34(30,31)28(13-16-3-1-9-32-16)14-17-4-2-10-33-17/h1,3,5-9,11-12,17H,2,4,10,13-14H2,(H,27,29)/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=92.3342 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 510.945 g/mol | logS: -6.80717 | SlogP: 5.0998 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0915954 | Sterimol/B1: 2.90834 | Sterimol/B2: 3.33586 | Sterimol/B3: 6.37749 | |||
| Sterimol/B4: 7.53234 | Sterimol/L: 19.4053 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 701.26 | Positive charged surface: 348.01 | Negative charged surface: 353.25 | Volume: 425.125 | |||
| Hydrophobic surface: 608.25 | Hydrophilic surface: 93.01 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.