5-benzamido-2-[(E)-2-(4-benzamido-2-sulfophenyl)ethenyl]benzenesulfonic acid
Formula:C28H22N2O8S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
5-benzamido-2-[(E)-2-(4-benzamido-2-sulfophenyl)ethenyl]benzenesulfonic acid is not a drug-like molecule.
| MolName | 5-benzamido-2-[(E)-2-(4-benzamido-2-sulfophenyl)ethenyl]benzenesulfonic acid |
| MolecularFormula | C28H22N2O8S2 |
| Smiles | OS(c1c(/C=C/c(ccc(NC(c2ccccc2)=O)c2)c2S(O)(=O)=O)ccc(NC(c2ccccc2)=O)c1)(=O)=O |
| InChI | InChI=1S/C28H22N2O8S2/c31-27(21-7-3-1-4-8-21)29-23-15-13-19(25(17-23)39(33,34)35)11-12-20-14-16-24(18-26(20)40(36,37)38)30-28(32)22-9-5-2-6-10-22/h1-18H,(H,29,31)(H,30,32)(H,33,34,35)(H,36,37,38) |
| InChIK | MMKSXLMHJHPRDX-UHFFFAOYSA-N |
| TotalMolweight | 578.621 |
| Molweight | 578.621 |
| MonoisotopicMass | 578.081758 |
| CLogP | 1.703 |
| CLogS | -3.988 |
| H Acceptors | 10 |
| H Donors | 4 |
| TotalSurfaceArea | 407.32 |
| Relative PSA | 0.32495 |
| PolarSurfaceArea | 183.7 |
| Druglikeness | -0.93254 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.55 |
| Fragments | 1 |
| Non HAtoms | 40 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 4 |
| Symmetricatoms | 23 |
| Amides | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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