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| SMILES: | s1cc(nc1N)/C(=N\OC)/C(=O)NC1C2SCC(COC)=C(N2C1=O)C(=O)[O-] |
| InChI: | InChI=1/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)/p-1/b19-8-/t9-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=61.7745 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.454 g/mol | logS: -3.65184 | SlogP: -1.8739 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.138343 | Sterimol/B1: 2.50721 | Sterimol/B2: 5.378 | Sterimol/B3: 5.72621 | |||
| Sterimol/B4: 6.68827 | Sterimol/L: 16.5987 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.634 | Positive charged surface: 351.788 | Negative charged surface: 231.497 | Volume: 347.125 | |||
| Hydrophobic surface: 370.449 | Hydrophilic surface: 249.185 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 1 | Oprea's lead like rule: 1 | ||||
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