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| SMILES: | s1cc(cc1N)/C(=N/OC)/C(=O)NC1C2SCC(COC(=O)C)=C(N2C1=O)C(=O)[O -] |
| InChI: | InChI=1/C17H18N4O7S2/c1-7(22)28-4-9-6-30-16-12(15(24)21(16)13(9)17(25)26)19-14(23)11(20-27-2)8-3-10(18)29-5-8/h3,5,12,16H,4,6,18H2,1-2H3,(H,19,23)(H,25,26)/p-1/b20-11+/t12-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=74.8335 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 453.476 g/mol | logS: -4.26545 | SlogP: -1.3522 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0759261 | Sterimol/B1: 2.84869 | Sterimol/B2: 3.44676 | Sterimol/B3: 5.58947 | |||
| Sterimol/B4: 8.50603 | Sterimol/L: 17.4773 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.976 | Positive charged surface: 368.46 | Negative charged surface: 312.354 | Volume: 373.875 | |||
| Hydrophobic surface: 378.088 | Hydrophilic surface: 330.888 | |||||
| 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: 0 | ||||
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