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| SMILES: | S=C1N=CNc2n(cnc12)C1OC(COP(OC2CC(OC2CO)N2C=C(F)C(=O)NC2=O)(= O)[O-])C(O)C1O |
| InChI: | InChI=1/C19H22FN6O11PS/c20-7-2-25(19(31)24-16(7)30)11-1-8(9(3-27)35-11)37-38(32,33)34-4-10-13(28)14(29)18(36-10)26-6-23-12-15(26)21-5-22-17(12)39/h2,5-6,8-11,13-14,18,27-29H,1,3-4H2,(H,32,33)(H,21,22,39)(H,24,30,31)/p-1/t8-,9+,10-,11+,13+,14+,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=25.7001 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 591.446 g/mol | logS: -3.34949 | SlogP: -2.894 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0429743 | Sterimol/B1: 3.98717 | Sterimol/B2: 3.99164 | Sterimol/B3: 4.19163 | |||
| Sterimol/B4: 5.18197 | Sterimol/L: 23.2423 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 763.581 | Positive charged surface: 430.558 | Negative charged surface: 333.023 | Volume: 444.5 | |||
| Hydrophobic surface: 336.098 | Hydrophilic surface: 427.483 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 12 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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