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| SMILES: | S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(NCO)c1ccccc1 |
| InChI: | InChI=1/C17H21N3O5S/c1-17(2)12(16(24)25)20-14(23)11(15(20)26-17)19-13(22)10(18-8-21)9-6-4-3-5-7-9/h3-7,10-12,15,18,21H,8H2,1-2H3,(H,19,22)(H,24,25)/t10-,11-,12-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=168.657 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.437 g/mol | logS: -2.68804 | SlogP: -0.0057 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.195913 | Sterimol/B1: 2.87686 | Sterimol/B2: 4.80973 | Sterimol/B3: 5.22125 | |||
| Sterimol/B4: 5.66698 | Sterimol/L: 13.7406 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 578.03 | Positive charged surface: 326.777 | Negative charged surface: 213.769 | Volume: 331.75 | |||
| Hydrophobic surface: 311.626 | Hydrophilic surface: 266.404 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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
