(4E)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
Formula:C25H23N3O5S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione |
| MolecularFormula | C25H23N3O5S2 |
| Smiles | O/C(/c(cc1)ccc1S(N1CCCC1)(=O)=O)=C(\C(c1cccs1)N(Cc1cnccc1)C1=O)/C1=O |
| InChI | InChI=1S/C25H23N3O5S2/c29-23(18-7-9-19(10-8-18)35(32,33)27-12-1-2-13-27)21-22(20-6-4-14-34-20)28(25(31)24(21)30)16-17-5-3-11-26-15-17/h3-11,14-15,22,29H,1-2,12-13,16H2/t22-/m0/s1 |
| InChIK | ALIMTGXTHVYYCS-QFIPXVFZSA-N |
| TotalMolweight | 509.606 |
| Molweight | 509.606 |
| MonoisotopicMass | 509.107912 |
| CLogP | 2.0877 |
| CLogS | -2.511 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 355.73 |
| Relative PSA | 0.29851 |
| PolarSurfaceArea | 144.5 |
| Druglikeness | 3.475 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48571 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 8 |
| Symmetricatoms | 5 |
| Amides | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione | 2 - (4E)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
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