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| SMILES: | s1cc(nc1NC(=O)C(NC(OC(C)(C)C)=O)C(OCc1ccccc1)C)-c1ccccc1 |
| InChI: | InChI=1/C25H29N3O4S/c1-17(31-15-18-11-7-5-8-12-18)21(27-24(30)32-25(2,3)4)22(29)28-23-26-20(16-33-23)19-13-9-6-10-14-19/h5-14,16-17,21H,15H2,1-4H3,(H,27,30)(H,26,28,29)/t17-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=108.248 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 467.59 g/mol | logS: -6.92229 | SlogP: 5.5136 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0652715 | Sterimol/B1: 2.82925 | Sterimol/B2: 4.97494 | Sterimol/B3: 4.99871 | |||
| Sterimol/B4: 8.59475 | Sterimol/L: 19.2366 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 759.022 | Positive charged surface: 457.507 | Negative charged surface: 301.515 | Volume: 451.75 | |||
| Hydrophobic surface: 615.724 | Hydrophilic surface: 143.298 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.