(4E)-4-[[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
Formula:C29H26N2O6S
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
(4E)-4-[[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid is not a drug-like molecule.
| MolName | (4E)-4-[[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid |
| MolecularFormula | C29H26N2O6S |
| Smiles | OC(c1c(CCC/C2=C\c3ccc(-c(cc4)ccc4S(N4CCOCC4)(=O)=O)o3)c2nc2ccccc12)=O |
| InChI | InChI=1S/C29H26N2O6S/c32-29(33)27-23-5-1-2-7-25(23)30-28-20(4-3-6-24(27)28)18-21-10-13-26(37-21)19-8-11-22(12-9-19)38(34,35)31-14-16-36-17-15-31/h1-2,5,7-13,18H,3-4,6,14-17H2,(H,32,33) |
| InChIK | XCAOVDRJBJDZRT-UHFFFAOYSA-N |
| TotalMolweight | 530.599 |
| Molweight | 530.599 |
| MonoisotopicMass | 530.151158 |
| CLogP | 4.15 |
| CLogS | -5.479 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 382.84 |
| Relative PSA | 0.24384 |
| PolarSurfaceArea | 118.32 |
| Druglikeness | 0.77493 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52632 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 10 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (4E)-4-[[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid | 2 - (4E)-4-[[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
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