4-[[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamothioylamino]benzoic acid
Formula:C19H16N3O3Cl3S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
4-[[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamothioylamino]benzoic acid is a drug-like molecule.
| MolName | 4-[[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamothioylamino]benzoic acid |
| MolecularFormula | C19H16N3O3Cl3S |
| Smiles | OC(c(cc1)ccc1NC(NC(C(Cl)(Cl)Cl)NC(/C=C/c1ccccc1)=O)=S)=O |
| InChI | InChI=1S/C19H16Cl3N3O3S/c20-19(21,22)17(24-15(26)11-6-12-4-2-1-3-5-12)25-18(29)23-14-9-7-13(8-10-14)16(27)28/h1-11,17H,(H,24,26)(H,27,28)(H2,23,25,29)/t17-/m0/s1 |
| InChIK | CZEUXLLHWHUTFN-KRWDZBQOSA-N |
| TotalMolweight | 472.779 |
| Molweight | 472.779 |
| MonoisotopicMass | 470.997793 |
| CLogP | 3.9006 |
| CLogS | -5.363 |
| H Acceptors | 6 |
| H Donors | 4 |
| TotalSurfaceArea | 337.63 |
| Relative PSA | 0.3008 |
| PolarSurfaceArea | 122.55 |
| Druglikeness | -0.039675 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | methanediamine; thio-amide/urea |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 4-[[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamothioylamino]benzoic acid | 2 - 4-[[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamothioylamino]benzoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off