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| SMILES: | S1C(CC(=O)NC(C(=O)[O-])C)C(=O)N=C1N\N=C\c1ccccc1O |
| InChI: | InChI=1/C15H16N4O5S/c1-8(14(23)24)17-12(21)6-11-13(22)18-15(25-11)19-16-7-9-4-2-3-5-10(9)20/h2-5,7-8,11,20H,6H2,1H3,(H,17,21)(H,23,24)(H,18,19,22)/p-1/b16-7+/t8-,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=36.0931 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 363.374 g/mol | logS: -3.72505 | SlogP: -1.0416 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0422599 | Sterimol/B1: 2.61895 | Sterimol/B2: 3.02218 | Sterimol/B3: 4.88795 | |||
| Sterimol/B4: 7.40109 | Sterimol/L: 18.3407 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 603.814 | Positive charged surface: 312.374 | Negative charged surface: 291.44 | Volume: 310.875 | |||
| Hydrophobic surface: 297.853 | Hydrophilic surface: 305.961 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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