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| SMILES: | S(C)c1nc(N)c2ncn(c2n1)C1OC(COP(OP(OP(=O)([O-])[O-])(=O)[O-]) (=O)[O-])C(O)C1[O-] |
| InChI: | InChI=1/C11H17N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/q-1/p-4/t4-,6-,7-,10-/m1/s1 |
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Potential Energy Epot(MMFF94)=30.5419 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 548.235 g/mol | logS: -2.30616 | SlogP: -6.112 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0676733 | Sterimol/B1: 3.70174 | Sterimol/B2: 4.82403 | Sterimol/B3: 5.41328 | |||
| Sterimol/B4: 6.39099 | Sterimol/L: 21.2237 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 733.386 | Positive charged surface: 288.882 | Negative charged surface: 444.504 | Volume: 370.875 | |||
| Hydrophobic surface: 192.258 | Hydrophilic surface: 541.128 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 8 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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