(E)-4-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]amino]-4-oxobut-2-enoic acid
Formula:C21H18N3O7ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]amino]-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]amino]-4-oxobut-2-enoic acid |
| MolecularFormula | C21H18N3O7ClS |
| Smiles | NS(c1ccc(CN(C(CC(N2c(cc3)ccc3Cl)=O)C2=O)C(/C=C/C(O)=O)=O)cc1)(=O)=O |
| InChI | InChI=1S/C21H18ClN3O7S/c22-14-3-5-15(6-4-14)25-19(27)11-17(21(25)30)24(18(26)9-10-20(28)29)12-13-1-7-16(8-2-13)33(23,31)32/h1-10,17H,11-12H2,(H,28,29)(H2,23,31,32)/t17-/m1/s1 |
| InChIK | KCCKRGXDZHNWEV-QGZVFWFLSA-N |
| TotalMolweight | 491.907 |
| Molweight | 491.907 |
| MonoisotopicMass | 491.055399 |
| CLogP | 0.6114 |
| CLogS | -3.56 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 336.51 |
| Relative PSA | 0.34534 |
| PolarSurfaceArea | 163.53 |
| Druglikeness | 6.8842 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 5 |
| Amides | 3 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-4-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]amino]-4-oxobut-2-enoic acid | 2 - (E)-4-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]amino]-4-oxobut-2-enoic acid
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