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| SMILES: | S(C)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1[O-])N |
| InChI: | InChI=1/C11H14N5O4S/c1-21-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)20-10/h3-4,6-7,10,17-18H,2H2,1H3,(H2,12,14,15)/q-1/t4-,6+,7-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=30.846 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 312.33 g/mol | logS: -2.65734 | SlogP: -0.7244 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0710288 | Sterimol/B1: 3.05367 | Sterimol/B2: 3.56198 | Sterimol/B3: 3.92722 | |||
| Sterimol/B4: 6.05951 | Sterimol/L: 15.0104 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 504.845 | Positive charged surface: 320.051 | Negative charged surface: 184.794 | Volume: 259.625 | |||
| Hydrophobic surface: 211.959 | Hydrophilic surface: 292.886 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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