(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-bromophenyl)prop-2-enenitrile
Formula:C16H9N2BrS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-bromophenyl)prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-bromophenyl)prop-2-enenitrile |
| MolecularFormula | C16H9N2BrS2 |
| Smiles | N#C/C(/Sc1nc(cccc2)c2s1)=C\c1cccc(Br)c1 |
| InChI | InChI=1S/C16H9BrN2S2/c17-12-5-3-4-11(8-12)9-13(10-18)20-16-19-14-6-1-2-7-15(14)21-16/h1-9H |
| InChIK | GKTFRBTXLAEIAB-UHFFFAOYSA-N |
| TotalMolweight | 373.297 |
| Molweight | 373.297 |
| MonoisotopicMass | 371.939049 |
| CLogP | 5.1118 |
| CLogS | -6.344 |
| H Acceptors | 2 |
| TotalSurfaceArea | 244.86 |
| Relative PSA | 0.25476 |
| PolarSurfaceArea | 90.22 |
| Druglikeness | -5.2183 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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