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| SMILES: | s1c2c(CCC2)c(C(=O)NCCc2ccccc2)c1NC(=O)c1n[nH]c(c1)-c1ccccc1O |
| InChI: | InChI=1/C26H24N4O3S/c31-21-11-5-4-9-17(21)19-15-20(30-29-19)24(32)28-26-23(18-10-6-12-22(18)34-26)25(33)27-14-13-16-7-2-1-3-8-16/h1-5,7-9,11,15,31H,6,10,12-14H2,(H,27,33)(H,28,32)(H,29,30) |
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Potential Energy Epot(MMFF94)=131.201 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 472.569 g/mol | logS: -6.49116 | SlogP: 4.55721 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0200862 | Sterimol/B1: 2.4382 | Sterimol/B2: 3.32689 | Sterimol/B3: 3.44633 | |||
| Sterimol/B4: 13.6899 | Sterimol/L: 20.0995 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 805.262 | Positive charged surface: 477.42 | Negative charged surface: 327.843 | Volume: 441.625 | |||
| Hydrophobic surface: 635.914 | Hydrophilic surface: 169.348 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.