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| SMILES: | S(Cc1ccccc1)c1nc(nc2n(nnc12)C1OC(CO)C(O)C1O)N |
| InChI: | InChI=1/C16H18N6O4S/c17-16-18-13-10(14(19-16)27-7-8-4-2-1-3-5-8)20-21-22(13)15-12(25)11(24)9(6-23)26-15/h1-5,9,11-12,15,23-25H,6-7H2,(H2,17,18,19)/t9-,11+,12-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=90.945 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.424 g/mol | logS: -3.7058 | SlogP: 0.0692 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0606158 | Sterimol/B1: 2.70373 | Sterimol/B2: 3.85158 | Sterimol/B3: 4.00498 | |||
| Sterimol/B4: 7.56704 | Sterimol/L: 18.4358 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.892 | Positive charged surface: 403.498 | Negative charged surface: 232.394 | Volume: 334.5 | |||
| Hydrophobic surface: 308.879 | Hydrophilic surface: 327.013 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
