methyl 4-[(E)-2-propyl-1-(quinolin-8-ylsulfonylamino)hex-2-enyl]benzoate
Formula:C26H30N2O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
methyl 4-[(E)-2-propyl-1-(quinolin-8-ylsulfonylamino)hex-2-enyl]benzoate is not a drug-like molecule.
| MolName | methyl 4-[(E)-2-propyl-1-(quinolin-8-ylsulfonylamino)hex-2-enyl]benzoate |
| MolecularFormula | C26H30N2O4S |
| Smiles | CCC/C=C(\CCC)/C(c(cc1)ccc1C(OC)=O)NS(c1cccc2cccnc12)(=O)=O |
| InChI | InChI=1S/C26H30N2O4S/c1-4-6-10-19(9-5-2)24(21-14-16-22(17-15-21)26(29)32-3)28-33(30,31)23-13-7-11-20-12-8-18-27-25(20)23/h7-8,10-18,24,28H,4-6,9H2,1-3H3/t24-/m0/s1 |
| InChIK | RQLDSLDAEIFKJV-DEOSSOPVSA-N |
| TotalMolweight | 466.6 |
| Molweight | 466.6 |
| MonoisotopicMass | 466.192628 |
| CLogP | 5.7994 |
| CLogS | -4.926 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 363.2 |
| Relative PSA | 0.20388 |
| PolarSurfaceArea | 93.74 |
| Druglikeness | -6.2168 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 10 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 10 |
| Symmetricatoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - methyl 4-[(E)-2-propyl-1-(quinolin-8-ylsulfonylamino)hex-2-enyl]benzoate | 2 - methyl 4-[(E)-2-propyl-1-(quinolin-8-ylsulfonylamino)hex-2-enyl]benzoate
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