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| SMILES: | s1cc(nc1N)/C(=N/OC)/C(=O)NC1C2SCC(CSC3=NC(=O)C(=O)NN3C)=C(N2 C1=O)C(=O)[O-] |
| InChI: | InChI=1/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/p-1/b24-8+/t9-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=109.39 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 553.581 g/mol | logS: -5.53903 | SlogP: -2.9279 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0649613 | Sterimol/B1: 3.06913 | Sterimol/B2: 3.44379 | Sterimol/B3: 6.1863 | |||
| Sterimol/B4: 6.91719 | Sterimol/L: 22.1357 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 784.982 | Positive charged surface: 390.113 | Negative charged surface: 360.007 | Volume: 437 | |||
| Hydrophobic surface: 310.252 | Hydrophilic surface: 474.73 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 2 | 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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