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| SMILES: | s1c2c(CCCC2)c(C(=O)NCCCOC)c1NC(=O)c1n[nH]c(c1)-c1ccccc1O |
| InChI: | InChI=1/C23H26N4O4S/c1-31-12-6-11-24-22(30)20-15-8-3-5-10-19(15)32-23(20)25-21(29)17-13-16(26-27-17)14-7-2-4-9-18(14)28/h2,4,7,9,13,28H,3,5-6,8,10-12H2,1H3,(H,24,30)(H,25,29)(H,26,27) |
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Potential Energy Epot(MMFF94)=93.8999 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 454.551 g/mol | logS: -5.52142 | SlogP: 3.74114 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0242551 | Sterimol/B1: 2.11719 | Sterimol/B2: 2.74588 | Sterimol/B3: 4.4677 | |||
| Sterimol/B4: 14.0295 | Sterimol/L: 19.5554 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 771.48 | Positive charged surface: 533.466 | Negative charged surface: 238.015 | Volume: 421.125 | |||
| Hydrophobic surface: 595.593 | Hydrophilic surface: 175.887 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.