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| SMILES: | S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NC1CC1)c1ccc(F)cc1C |
| InChI: | InChI=1/C17H22FN3O5S/c1-11-9-12(18)3-6-14(11)27(24,25)21-7-2-8-26-15(21)10-19-16(22)17(23)20-13-4-5-13/h3,6,9,13,15H,2,4-5,7-8,10H2,1H3,(H,19,22)(H,20,23)/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=111.048 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.443 g/mol | logS: -3.02539 | SlogP: 0.26602 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.144391 | Sterimol/B1: 2.16404 | Sterimol/B2: 4.85412 | Sterimol/B3: 5.87164 | |||
| Sterimol/B4: 7.22912 | Sterimol/L: 16.0375 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 618.223 | Positive charged surface: 390.72 | Negative charged surface: 227.503 | Volume: 346 | |||
| Hydrophobic surface: 458.745 | Hydrophilic surface: 159.478 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.