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| SMILES: | S(=O)(Cc1nc(\C=C\C(=O)[O-])c(OCCCCCCCCc2ccc(OC)cc2)cc1)c1cc( N)ccc1 |
| InChI: | InChI=1/C30H36N2O5S/c1-36-26-15-12-23(13-16-26)9-6-4-2-3-5-7-20-37-29-18-14-25(32-28(29)17-19-30(33)34)22-38(35)27-11-8-10-24(31)21-27/h8,10-19,21H,2-7,9,20,22,31H2,1H3,(H,33,34)/p-1/b19-17+/t38-/m0/s1 |
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Potential Energy Epot(MMFF94)=92.5932 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 535.685 g/mol | logS: -7.6552 | SlogP: 4.97177 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0108878 | Sterimol/B1: 2.84029 | Sterimol/B2: 3.22575 | Sterimol/B3: 4.52973 | |||
| Sterimol/B4: 10.7191 | Sterimol/L: 30.682 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 975.948 | Positive charged surface: 656.401 | Negative charged surface: 319.547 | Volume: 532.875 | |||
| Hydrophobic surface: 735.335 | Hydrophilic surface: 240.613 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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