5-(phenylcarbamoylamino)-2-[(E)-2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
Formula:C28H24N4O8S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
5-(phenylcarbamoylamino)-2-[(E)-2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid is not a drug-like molecule.
| MolName | 5-(phenylcarbamoylamino)-2-[(E)-2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid |
| MolecularFormula | C28H24N4O8S2 |
| Smiles | OS(c1c(/C=C/c(ccc(NC(Nc2ccccc2)=O)c2)c2S(O)(=O)=O)ccc(NC(Nc2ccccc2)=O)c1)(=O)=O |
| InChI | InChI=1S/C28H24N4O8S2/c33-27(29-21-7-3-1-4-8-21)31-23-15-13-19(25(17-23)41(35,36)37)11-12-20-14-16-24(18-26(20)42(38,39)40)32-28(34)30-22-9-5-2-6-10-22/h1-18H,(H2,29,31,33)(H2,30,32,34)(H,35,36,37)(H,38,39,40) |
| InChIK | SEXWRZHFWPOWFA-UHFFFAOYSA-N |
| TotalMolweight | 608.651 |
| Molweight | 608.651 |
| MonoisotopicMass | 608.103556 |
| CLogP | 1.6908 |
| CLogS | -5.02 |
| H Acceptors | 12 |
| H Donors | 6 |
| TotalSurfaceArea | 430.24 |
| Relative PSA | 0.36091 |
| PolarSurfaceArea | 207.76 |
| Druglikeness | -2.8973 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 42 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 4 |
| Symmetricatoms | 24 |
| Amides | 4 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 5-(phenylcarbamoylamino)-2-[(E)-2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid | 2 - 5-(phenylcarbamoylamino)-2-[(E)-2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
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