3-[3-(4-chlorophenyl)-4-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]pyrazol-1-yl]propanoic acid
Formula:C22H17N4O3ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[3-(4-chlorophenyl)-4-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]pyrazol-1-yl]propanoic acid is a drug-like molecule.
| MolName | 3-[3-(4-chlorophenyl)-4-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]pyrazol-1-yl]propanoic acid |
| MolecularFormula | C22H17N4O3ClS |
| Smiles | OC(CCn(cc1/C=C(/C(N2c3ccccc3)=O)\NC2=S)nc1-c(cc1)ccc1Cl)=O |
| InChI | InChI=1S/C22H17ClN4O3S/c23-16-8-6-14(7-9-16)20-15(13-26(25-20)11-10-19(28)29)12-18-21(30)27(22(31)24-18)17-4-2-1-3-5-17/h1-9,12-13H,10-11H2,(H,24,31)(H,28,29) |
| InChIK | DDKVGPPRBPAMOX-UHFFFAOYSA-N |
| TotalMolweight | 452.921 |
| Molweight | 452.921 |
| MonoisotopicMass | 452.070988 |
| CLogP | 2.8295 |
| CLogS | -5.334 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 331.21 |
| Relative PSA | 0.30201 |
| PolarSurfaceArea | 119.55 |
| Druglikeness | 5.51 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-[3-(4-chlorophenyl)-4-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]pyrazol-1-yl]propanoic acid | 2 - 3-[3-(4-chlorophenyl)-4-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]pyrazol-1-yl]propanoic acid
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