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| SMILES: | s1cccc1C(=O)Nc1cc(ccc1)C(OCC(=O)NC1CCCC(C)C1C)=O |
| InChI: | InChI=1/C22H26N2O4S/c1-14-6-3-9-18(15(14)2)24-20(25)13-28-22(27)16-7-4-8-17(12-16)23-21(26)19-10-5-11-29-19/h4-5,7-8,10-12,14-15,18H,3,6,9,13H2,1-2H3,(H,23,26)(H,24,25)/t14-,15-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=91.6877 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.526 g/mol | logS: -5.90397 | SlogP: 4.0981 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0221081 | Sterimol/B1: 2.51837 | Sterimol/B2: 3.73968 | Sterimol/B3: 5.17809 | |||
| Sterimol/B4: 6.67942 | Sterimol/L: 23.4096 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.997 | Positive charged surface: 421.553 | Negative charged surface: 291.445 | Volume: 392.25 | |||
| Hydrophobic surface: 561.435 | Hydrophilic surface: 151.562 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.