N-[(E)-1-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-(2-chlorophenyl)-2-cyano-5-oxo-5-phenylpent-1-enyl]benzamide
Formula:C33H25N3O3BrClS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
N-[(E)-1-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-(2-chlorophenyl)-2-cyano-5-oxo-5-phenylpent-1-enyl]benzamide is not a drug-like molecule.
| MolName | N-[(E)-1-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-(2-chlorophenyl)-2-cyano-5-oxo-5-phenylpent-1-enyl]benzamide |
| MolecularFormula | C33H25N3O3BrClS |
| Smiles | N#C/C(/C(CC(c1ccccc1)=O)c(cccc1)c1Cl)=C(\NC(c1ccccc1)=O)/SCC(Nc(cc1)ccc1Br)=O |
| InChI | InChI=1S/C33H25BrClN3O3S/c34-24-15-17-25(18-16-24)37-31(40)21-42-33(38-32(41)23-11-5-2-6-12-23)28(20-36)27(26-13-7-8-14-29(26)35)19-30(39)22-9-3-1-4-10-22/h1-18,27H,19,21H2,(H,37,40)(H,38,41)/t27-/m1/s1 |
| InChIK | WOVLNLWGPSNBIS-HHHXNRCGSA-N |
| TotalMolweight | 659.003 |
| Molweight | 659.003 |
| MonoisotopicMass | 657.04885 |
| CLogP | 7.6298 |
| CLogS | -9.283 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 464.9 |
| Relative PSA | 0.20024 |
| PolarSurfaceArea | 124.36 |
| Druglikeness | -3.4373 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.42857 |
| Fragments | 1 |
| Non HAtoms | 42 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 11 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 4 |
| Symmetricatoms | 6 |
| Amides | 2 |
| StereoCon | racemate |
Click to Load Molecule:
1 - N-[(E)-1-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-(2-chlorophenyl)-2-cyano-5-oxo-5-phenylpent-1-enyl]benzamide | 2 - N-[(E)-1-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-(2-chlorophenyl)-2-cyano-5-oxo-5-phenylpent-1-enyl]benzamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off