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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+/m0/s1 |
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Potential Energy Epot(MMFF94)=42.0386 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: 0.0885481 | Sterimol/B1: 2.68868 | Sterimol/B2: 4.15404 | Sterimol/B3: 6.75424 | |||
| Sterimol/B4: 7.41382 | Sterimol/L: 19.5728 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.438 | Positive charged surface: 293.171 | Negative charged surface: 434.267 | Volume: 371.625 | |||
| Hydrophobic surface: 191.92 | Hydrophilic surface: 535.518 | |||||
| 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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