4-[2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]pyrrol-1-yl]benzoic acid
Formula:C19H16N4O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]pyrrol-1-yl]benzoic acid is a drug-like molecule.
| MolName | 4-[2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]pyrrol-1-yl]benzoic acid |
| MolecularFormula | C19H16N4O2S |
| Smiles | OC(c(cc1)ccc1-n1c(/C=N\NC(Nc2ccccc2)=S)ccc1)=O |
| InChI | InChI=1S/C19H16N4O2S/c24-18(25)14-8-10-16(11-9-14)23-12-4-7-17(23)13-20-22-19(26)21-15-5-2-1-3-6-15/h1-13H,(H,24,25)(H2,21,22,26) |
| InChIK | DMYROMINBPXZPF-UHFFFAOYSA-N |
| TotalMolweight | 364.428 |
| Molweight | 364.428 |
| MonoisotopicMass | 364.099396 |
| CLogP | 3.3162 |
| CLogS | -6.671 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 286.47 |
| Relative PSA | 0.33316 |
| PolarSurfaceArea | 110.74 |
| Druglikeness | 3.6366 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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