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| SMILES: | S=C(N)c1c2c(ncnc2N)n(C2OC(CO)C(O)C2[O-])c1N |
| InChI: | InChI=1/C12H15N6O4S/c13-8-4-5(10(15)23)9(14)18(11(4)17-2-16-8)12-7(21)6(20)3(1-19)22-12/h2-3,6-7,12,19-20H,1,14H2,(H2,15,23)(H2,13,16,17)/q-1/t3-,6+,7-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=49.5489 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 339.356 g/mol | logS: -2.71461 | SlogP: -1.6249 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.136931 | Sterimol/B1: 2.54945 | Sterimol/B2: 3.88823 | Sterimol/B3: 4.39383 | |||
| Sterimol/B4: 8.42444 | Sterimol/L: 13.5817 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 514.067 | Positive charged surface: 323.531 | Negative charged surface: 186.105 | Volume: 278.25 | |||
| Hydrophobic surface: 148.151 | Hydrophilic surface: 365.916 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | 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: 0 | Oprea's lead like rule: 1 | ||||
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