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| SMILES: | S1C2N(C(=O)C2NC(=O)\C(=N\OC)\c2occc2)C(C(=O)[O-])=C(C1)COC(= O)N |
| InChI: | InChI=1/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/p-1/b19-9+/t10-,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=53.3134 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.382 g/mol | logS: -4.27098 | SlogP: -1.8707 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104434 | Sterimol/B1: 2.3076 | Sterimol/B2: 2.39482 | Sterimol/B3: 6.35158 | |||
| Sterimol/B4: 8.257 | Sterimol/L: 17.6096 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 675.07 | Positive charged surface: 335.973 | Negative charged surface: 305.661 | Volume: 344.875 | |||
| Hydrophobic surface: 323.148 | Hydrophilic surface: 351.922 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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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