(E)-4-[2-[(2-chlorophenyl)methylsulfanyl]anilino]-4-oxobut-2-enoic acid
Formula:C17H14NO3ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-[2-[(2-chlorophenyl)methylsulfanyl]anilino]-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-[2-[(2-chlorophenyl)methylsulfanyl]anilino]-4-oxobut-2-enoic acid |
| MolecularFormula | C17H14NO3ClS |
| Smiles | OC(/C=C/C(Nc(cccc1)c1SCc(cccc1)c1Cl)=O)=O |
| InChI | InChI=1S/C17H14ClNO3S/c18-13-6-2-1-5-12(13)11-23-15-8-4-3-7-14(15)19-16(20)9-10-17(21)22/h1-10H,11H2,(H,19,20)(H,21,22) |
| InChIK | BDTYFHKVBWNWMB-UHFFFAOYSA-N |
| TotalMolweight | 347.821 |
| Molweight | 347.821 |
| MonoisotopicMass | 347.038291 |
| CLogP | 3.311 |
| CLogS | -4.91 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 259.5 |
| Relative PSA | 0.26254 |
| PolarSurfaceArea | 91.7 |
| Druglikeness | 1.6387 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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