2-[(E)-3-(benzenesulfonyl)prop-2-enyl]sulfanyl-1,3-benzothiazole
Formula:C16H13NO2S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-3-(benzenesulfonyl)prop-2-enyl]sulfanyl-1,3-benzothiazole is a drug-like molecule.
| MolName | 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]sulfanyl-1,3-benzothiazole |
| MolecularFormula | C16H13NO2S3 |
| Smiles | O=S(/C=C/CSc1nc(cccc2)c2s1)(c1ccccc1)=O |
| InChI | InChI=1S/C16H13NO2S3/c18-22(19,13-7-2-1-3-8-13)12-6-11-20-16-17-14-9-4-5-10-15(14)21-16/h1-10,12H,11H2 |
| InChIK | QSZGXNRNCININZ-UHFFFAOYSA-N |
| TotalMolweight | 347.482 |
| Molweight | 347.482 |
| MonoisotopicMass | 347.010839 |
| CLogP | 3.48 |
| CLogS | -5.029 |
| H Acceptors | 3 |
| TotalSurfaceArea | 248.65 |
| Relative PSA | 0.31128 |
| PolarSurfaceArea | 108.95 |
| Druglikeness | -9.2719 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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