2-[2-[(Z)-[[2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
Formula:C25H19N4O5ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[2-[(Z)-[[2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid is not a drug-like molecule.
| MolName | 2-[2-[(Z)-[[2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid |
| MolecularFormula | C25H19N4O5ClS |
| Smiles | OC(COc1c(/C=N\NC(CSC(N2c(cc3)ccc3Cl)=Nc(cccc3)c3C2=O)=O)cccc1)=O |
| InChI | InChI=1S/C25H19ClN4O5S/c26-17-9-11-18(12-10-17)30-24(34)19-6-2-3-7-20(19)28-25(30)36-15-22(31)29-27-13-16-5-1-4-8-21(16)35-14-23(32)33/h1-13H,14-15H2,(H,29,31)(H,32,33) |
| InChIK | PTUBEWUSBQUIFG-UHFFFAOYSA-N |
| TotalMolweight | 522.968 |
| Molweight | 522.968 |
| MonoisotopicMass | 522.076468 |
| CLogP | 3.8765 |
| CLogS | -6.654 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 378.8 |
| Relative PSA | 0.31082 |
| PolarSurfaceArea | 145.96 |
| Druglikeness | 5.679 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.52778 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[2-[(Z)-[[2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid | 2 - 2-[2-[(Z)-[[2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
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