2-(4-methylsulfinyl-2-nitrophenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)ethanone
Formula:C19H21N3O6S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(4-methylsulfinyl-2-nitrophenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)ethanone is a drug-like molecule.
| MolName | 2-(4-methylsulfinyl-2-nitrophenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)ethanone |
| MolecularFormula | C19H21N3O6S2 |
| Smiles | CS(c(cc1)cc([N+]([O-])=O)c1S(CC(N(CC1)CCN1c1ccccc1)=O)(=O)=O)=O |
| InChI | InChI=1S/C19H23N3O6S2/c1-29(26)16-7-8-18(17(13-16)22(24)25)30(27,28)14-19(23)21-11-9-20(10-12-21)15-5-3-2-4-6-15/h2-8,13H,9-12,14,29H2,1H3 |
| InChIK | HVEVOKXGXFNAPP-UHFFFAOYSA-N |
| TotalMolweight | 451.523 |
| Molweight | 451.523 |
| MonoisotopicMass | 451.087177 |
| CLogP | 0.2601 |
| CLogS | -2.835 |
| H Acceptors | 9 |
| TotalSurfaceArea | 313.9 |
| Relative PSA | 0.3245 |
| PolarSurfaceArea | 148.17 |
| Druglikeness | -1.9315 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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