phenacyl (E)-3-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate
Formula:C23H20N2O7S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
phenacyl (E)-3-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate is not a drug-like molecule.
| MolName | phenacyl (E)-3-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate |
| MolecularFormula | C23H20N2O7S2 |
| Smiles | NS(c1cccc(NS(c2ccc(/C=C/C(OCC(c3ccccc3)=O)=O)cc2)(=O)=O)c1)(=O)=O |
| InChI | InChI=1S/C23H20N2O7S2/c24-33(28,29)21-8-4-7-19(15-21)25-34(30,31)20-12-9-17(10-13-20)11-14-23(27)32-16-22(26)18-5-2-1-3-6-18/h1-15,25H,16H2,(H2,24,28,29) |
| InChIK | HQKBYBSRDVXFRB-UHFFFAOYSA-N |
| TotalMolweight | 500.551 |
| Molweight | 500.551 |
| MonoisotopicMass | 500.071193 |
| CLogP | 1.9248 |
| CLogS | -4.975 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 355.68 |
| Relative PSA | 0.3373 |
| PolarSurfaceArea | 166.46 |
| Druglikeness | -1.8066 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.61765 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 6 |
| Amides | 2 |
| StereoCon |
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1 - phenacyl (E)-3-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate | 2 - phenacyl (E)-3-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate
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