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| SMILES: | S(C(=O)CCCC[n+]1ccccc1)c1ccccc1C(=O)NCCC(=O)[O-] |
| InChI: | InChI=1/C20H22N2O4S/c23-18(24)11-12-21-20(26)16-8-2-3-9-17(16)27-19(25)10-4-7-15-22-13-5-1-6-14-22/h1-3,5-6,8-9,13-14H,4,7,10-12,15H2,(H-,21,23,24,26) |
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Potential Energy Epot(MMFF94)=43.3095 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.472 g/mol | logS: -3.76921 | SlogP: 1.5995 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0493847 | Sterimol/B1: 3.5019 | Sterimol/B2: 3.87652 | Sterimol/B3: 6.18359 | |||
| Sterimol/B4: 6.70989 | Sterimol/L: 17.649 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 680.097 | Positive charged surface: 417.988 | Negative charged surface: 262.108 | Volume: 368.375 | |||
| Hydrophobic surface: 466.384 | Hydrophilic surface: 213.713 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 1 | |||
| 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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