phenyl 2-[3-phenoxysulfonyl-4-[(E)-2-phenylethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate
Formula:C36H25N3O6S2
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
phenyl 2-[3-phenoxysulfonyl-4-[(E)-2-phenylethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate is not a drug-like molecule.
| MolName | phenyl 2-[3-phenoxysulfonyl-4-[(E)-2-phenylethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate |
| MolecularFormula | C36H25N3O6S2 |
| Smiles | O=S(c1cccc2c1ccc1nn(-c3cc(S(Oc4ccccc4)(=O)=O)c(/C=C/c4ccccc4)cc3)nc12)(Oc1ccccc1)=O |
| InChI | InChI=1S/C36H25N3O6S2/c40-46(41,44-29-13-6-2-7-14-29)34-18-10-17-32-31(34)23-24-33-36(32)38-39(37-33)28-22-21-27(20-19-26-11-4-1-5-12-26)35(25-28)47(42,43)45-30-15-8-3-9-16-30/h1-25H |
| InChIK | IJJFAFOCFQFGCY-UHFFFAOYSA-N |
| TotalMolweight | 659.742 |
| Molweight | 659.742 |
| MonoisotopicMass | 659.118477 |
| CLogP | 7.4951 |
| CLogS | -7.827 |
| H Acceptors | 9 |
| TotalSurfaceArea | 471.88 |
| Relative PSA | 0.22457 |
| PolarSurfaceArea | 134.21 |
| Druglikeness | -0.54126 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.46809 |
| Fragments | 1 |
| Non HAtoms | 47 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 9 |
| Rings Closures | 7 |
| Small Rings | 7 |
| Aromatic Rings | 7 |
| Aromatic Atoms | 37 |
| Sp3Atoms | 4 |
| Symmetricatoms | 8 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - phenyl 2-[3-phenoxysulfonyl-4-[(E)-2-phenylethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate | 2 - phenyl 2-[3-phenoxysulfonyl-4-[(E)-2-phenylethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate
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