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| SMILES: | s1c2c(CCCC2)c(C(=O)NCc2ccccc2)c1NC(=O)c1n[nH]c(c1)-c1ccccc1O |
| InChI: | InChI=1/C26H24N4O3S/c31-21-12-6-4-10-17(21)19-14-20(30-29-19)24(32)28-26-23(18-11-5-7-13-22(18)34-26)25(33)27-15-16-8-2-1-3-9-16/h1-4,6,8-10,12,14,31H,5,7,11,13,15H2,(H,27,33)(H,28,32)(H,29,30) |
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Potential Energy Epot(MMFF94)=102.54 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 472.569 g/mol | logS: -6.94491 | SlogP: 5.17124 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0364165 | Sterimol/B1: 2.26342 | Sterimol/B2: 2.29873 | Sterimol/B3: 5.58832 | |||
| Sterimol/B4: 12.3804 | Sterimol/L: 19.7213 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 778.42 | Positive charged surface: 459.129 | Negative charged surface: 319.291 | Volume: 437.875 | |||
| Hydrophobic surface: 609.662 | Hydrophilic surface: 168.758 | |||||
| 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.