Inchi | 1S/C29H32N4O5S/c1-16(2)25(33-13-20-6-4-5-7-22(20)28(33)37)29(38)32-14-21(34)11-23(32)27(36)30-12-19-9-8-18(10-24(19)35)26-17(3)31-15-39-26/h4-10,15-16,21,23,25,34-35H,11-14H2,1-3H3,(H,30,36)/t21-,23+,25+/m1/s1 |
InChIKey | KNZQRBRUYSXXRG-VTZPFEBOSA-N |
SMILES | S1C([H])=NC(C([H])([H])[H])=C1C1C([H])=C([H])C(=C(C=1[H])O[H])C([H])([H])N([H])C([C@]1([H])C([H])([H])[C@]([H])(C([H])([H])N1C([C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])N1C(C2=C([H])C([H])=C([H])C([H])=C2C1([H])[H])=O)=O)O[H])=O |
氢键供体数量 | 3 |
氢键受体数量 | 7 |
重原子数量 | 39 |
可旋转化学键数量 | 7 |
复杂度 | 920 |
疏水参数计算参考值(XlogP) | 3.5 |
拓扑分子极性表面积 | 151 |