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| SMILES: | S(SCC(NC(OCc1ccccc1)=O)C(=O)N)CC(NC(OCc1ccccc1)=O)C(=O)N |
| InChI: | InChI=1/C22H26N4O6S2/c23-19(27)17(25-21(29)31-11-15-7-3-1-4-8-15)13-33-34-14-18(20(24)28)26-22(30)32-12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H2,23,27)(H2,24,28)(H,25,29)(H,26,30)/t17-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=51.739 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 506.604 g/mol | logS: -6.27792 | SlogP: 2.4612 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0371329 | Sterimol/B1: 2.46437 | Sterimol/B2: 2.53854 | Sterimol/B3: 4.63525 | |||
| Sterimol/B4: 11.4333 | Sterimol/L: 21.1991 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 855.202 | Positive charged surface: 484.636 | Negative charged surface: 370.566 | Volume: 455 | |||
| Hydrophobic surface: 503.082 | Hydrophilic surface: 352.12 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.