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| SMILES: | S1C2N(C(=O)C2NC(=O)C(O)c2ccccc2)C(C(=O)[O-])=C(C1)CSc1nnnn1C |
| InChI: | InChI=1/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/p-1/t11-,13+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=83.8288 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 461.503 g/mol | logS: -4.66466 | SlogP: -1.1056 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.118387 | Sterimol/B1: 2.49178 | Sterimol/B2: 5.0074 | Sterimol/B3: 5.55046 | |||
| Sterimol/B4: 6.27825 | Sterimol/L: 17.623 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 665.791 | Positive charged surface: 281.868 | Negative charged surface: 315.422 | Volume: 381.25 | |||
| Hydrophobic surface: 364.579 | Hydrophilic surface: 301.212 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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