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| SMILES: | S=P(OCC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)(OCC)OCC |
| InChI: | InChI=1/C14H21N5O6PS/c1-3-22-26(27,23-4-2)24-5-8-10(20)11(21)14(25-8)19-7-18-9-12(15)16-6-17-13(9)19/h6-8,10-11,14,20H,3-5H2,1-2H3,(H2,15,16,17)/q-1/t8-,10-,11-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=28.3718 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.391 g/mol | logS: -3.41984 | SlogP: 0.8755 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.106705 | Sterimol/B1: 2.24381 | Sterimol/B2: 4.4502 | Sterimol/B3: 5.27813 | |||
| Sterimol/B4: 8.55478 | Sterimol/L: 17.8053 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 667.316 | Positive charged surface: 434.252 | Negative charged surface: 233.064 | Volume: 349 | |||
| Hydrophobic surface: 315.86 | Hydrophilic surface: 351.456 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 8 | 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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