(4E)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
Formula:C25H29N3O7S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione |
| MolecularFormula | C25H29N3O7S2 |
| Smiles | O/C(/c(cc1)ccc1S(N1CCOCC1)(=O)=O)=C(\C(c1cccs1)N(CCN1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C25H29N3O7S2/c29-23(18-3-5-19(6-4-18)37(32,33)27-11-15-35-16-12-27)21-22(20-2-1-17-36-20)28(25(31)24(21)30)8-7-26-9-13-34-14-10-26/h1-6,17,22,29H,7-16H2/t22-/m0/s1 |
| InChIK | ZDIQZBKXCUTQEL-QFIPXVFZSA-N |
| TotalMolweight | 547.651 |
| Molweight | 547.651 |
| MonoisotopicMass | 547.144692 |
| CLogP | 0.5173 |
| CLogS | -0.854 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 382.81 |
| Relative PSA | 0.31026 |
| PolarSurfaceArea | 153.31 |
| Druglikeness | 3.3665 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51351 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 16 |
| Symmetricatoms | 7 |
| Amides | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione | 2 - (4E)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
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