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| SMILES: | s1c(CC(=O)[O-])c(nc1SCC=1CSC2N(C(=O)C2NC(=O)\C(=N\OC)\c2nc(s c2)N)C=1C(=O)[O-])C |
| InChI: | InChI=1/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/p-2/b25-12-/t13-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=69.8062 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 582.663 g/mol | logS: -6.55394 | SlogP: -1.67071 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0705581 | Sterimol/B1: 3.85724 | Sterimol/B2: 4.24919 | Sterimol/B3: 6.06825 | |||
| Sterimol/B4: 7.21349 | Sterimol/L: 22.1903 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 800.148 | Positive charged surface: 369.937 | Negative charged surface: 392.693 | Volume: 461.875 | |||
| Hydrophobic surface: 433.532 | Hydrophilic surface: 366.616 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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