(3-nitrophenyl)methyl (E)-3-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate
Formula:C22H19N3O8S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3-nitrophenyl)methyl (E)-3-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate is not a drug-like molecule.
| MolName | (3-nitrophenyl)methyl (E)-3-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate |
| MolecularFormula | C22H19N3O8S2 |
| Smiles | NS(c1cccc(NS(c2ccc(/C=C/C(OCc3cc([N+]([O-])=O)ccc3)=O)cc2)(=O)=O)c1)(=O)=O |
| InChI | InChI=1S/C22H19N3O8S2/c23-34(29,30)21-6-2-4-18(14-21)24-35(31,32)20-10-7-16(8-11-20)9-12-22(26)33-15-17-3-1-5-19(13-17)25(27)28/h1-14,24H,15H2,(H2,23,29,30) |
| InChIK | ZBQALYZDOWHHRP-UHFFFAOYSA-N |
| TotalMolweight | 517.538 |
| Molweight | 517.538 |
| MonoisotopicMass | 517.061357 |
| CLogP | 1.4614 |
| CLogS | -5.142 |
| H Acceptors | 11 |
| H Donors | 2 |
| TotalSurfaceArea | 361.6 |
| Relative PSA | 0.37984 |
| PolarSurfaceArea | 195.21 |
| Druglikeness | -8.8186 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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