3-[2-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
Formula:C25H24N2O6S4
Mutagenic:low
Tumorigenic:low
Reproductive Effective:none
3-[2-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is not a drug-like molecule.
| MolName | 3-[2-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate |
| MolecularFormula | C25H24N2O6S4 |
| Smiles | [O-]S(CCC[n+]1c(/C=C2\Sc(cccc3)c3N2CCCS(O)(=O)=O)sc2c1c1ccccc1cc2)(=O)=O |
| InChI | InChI=1S/C25H24N2O6S4/c28-36(29,30)15-5-13-26-20-9-3-4-10-21(20)34-23(26)17-24-27(14-6-16-37(31,32)33)25-19-8-2-1-7-18(19)11-12-22(25)35-24/h1-4,7-12,17H,5-6,13-16H2,(H-,28,29,30,31,32,33) |
| InChIK | YDTLZANSZKVIOB-UHFFFAOYSA-N |
| TotalMolweight | 576.738 |
| Molweight | 576.738 |
| MonoisotopicMass | 576.051718 |
| CLogP | -3.6209 |
| CLogS | -5.482 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 388.06 |
| Relative PSA | 0.33165 |
| PolarSurfaceArea | 188.99 |
| Druglikeness | -17.152 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; tert. immonium |
| Shape Index | 0.40541 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 12 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - 3-[2-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate | 2 - 3-[2-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
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