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| SMILES: | S=C1N=CNc2n(cnc12)C1OC(COP(OCC)(OCC)=O)C(O)C1[O-] |
| InChI: | InChI=1/C14H20N4O7PS/c1-3-22-26(21,23-4-2)24-5-8-10(19)11(20)14(25-8)18-7-17-9-12(18)15-6-16-13(9)27/h6-8,10-11,14,19H,3-5H2,1-2H3,(H,15,16,27)/q-1/t8-,10+,11+,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=37.6786 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.375 g/mol | logS: -3.07189 | SlogP: 0.2928 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0526192 | Sterimol/B1: 3.12555 | Sterimol/B2: 3.30042 | Sterimol/B3: 4.59111 | |||
| Sterimol/B4: 7.4823 | Sterimol/L: 17.3634 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 650.741 | Positive charged surface: 395.548 | Negative charged surface: 255.193 | Volume: 346 | |||
| Hydrophobic surface: 347.057 | Hydrophilic surface: 303.684 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 9 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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