5-amino-2-[(E)-2-(4-benzamido-2-sulfophenyl)ethenyl]benzenesulfonic acid
Formula:C21H18N2O7S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
5-amino-2-[(E)-2-(4-benzamido-2-sulfophenyl)ethenyl]benzenesulfonic acid is a drug-like molecule.
| MolName | 5-amino-2-[(E)-2-(4-benzamido-2-sulfophenyl)ethenyl]benzenesulfonic acid |
| MolecularFormula | C21H18N2O7S2 |
| Smiles | Nc1cc(S(O)(=O)=O)c(/C=C/c(ccc(NC(c2ccccc2)=O)c2)c2S(O)(=O)=O)cc1 |
| InChI | InChI=1S/C21H18N2O7S2/c22-17-10-8-14(19(12-17)31(25,26)27)6-7-15-9-11-18(13-20(15)32(28,29)30)23-21(24)16-4-2-1-3-5-16/h1-13H,22H2,(H,23,24)(H,25,26,27)(H,28,29,30) |
| InChIK | AFHIIJICYLMCSH-UHFFFAOYSA-N |
| TotalMolweight | 474.513 |
| Molweight | 474.513 |
| MonoisotopicMass | 474.055543 |
| CLogP | -0.1218 |
| CLogS | -2.552 |
| H Acceptors | 9 |
| H Donors | 4 |
| TotalSurfaceArea | 326.87 |
| Relative PSA | 0.37669 |
| PolarSurfaceArea | 180.62 |
| Druglikeness | -2.1595 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.53125 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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