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| SMILES: | s1c2cc(n(c2cc1)C)C(OC(C(=O)NCC1OCCC1)c1cccnc1)=O |
| InChI: | InChI=1/C20H21N3O4S/c1-23-15-6-9-28-17(15)10-16(23)20(25)27-18(13-4-2-7-21-11-13)19(24)22-12-14-5-3-8-26-14/h2,4,6-7,9-11,14,18H,3,5,8,12H2,1H3,(H,22,24)/t14-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=77.7123 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.471 g/mol | logS: -3.10334 | SlogP: 3.2828 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0743315 | Sterimol/B1: 2.44788 | Sterimol/B2: 2.98746 | Sterimol/B3: 5.48879 | |||
| Sterimol/B4: 8.10685 | Sterimol/L: 19.3937 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 664.808 | Positive charged surface: 429.83 | Negative charged surface: 234.977 | Volume: 366.375 | |||
| Hydrophobic surface: 573.903 | Hydrophilic surface: 90.905 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.