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| SMILES: | S(C)c1n(c2ncnc(N)c2c1C(=O)N)C1OC(CO)C(O)C1O |
| InChI: | InChI=1/C13H17N5O5S/c1-24-13-6(10(15)22)5-9(14)16-3-17-11(5)18(13)12-8(21)7(20)4(2-19)23-12/h3-4,7-8,12,19-21H,2H2,1H3,(H2,15,22)(H2,14,16,17)/t4-,7+,8+,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=88.7999 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 355.375 g/mol | logS: -2.89022 | SlogP: -1.4587 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.145602 | Sterimol/B1: 2.56109 | Sterimol/B2: 3.59719 | Sterimol/B3: 4.57148 | |||
| Sterimol/B4: 8.95898 | Sterimol/L: 13.497 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 538.432 | Positive charged surface: 373.721 | Negative charged surface: 160.602 | Volume: 293.375 | |||
| Hydrophobic surface: 186.246 | Hydrophilic surface: 352.186 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | 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: no related molecules available.