[2,6-dibromo-4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 4-nitrobenzoate
Formula:C17H9N3O5Br2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
[2,6-dibromo-4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 4-nitrobenzoate is not a drug-like molecule.
| MolName | [2,6-dibromo-4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 4-nitrobenzoate |
| MolecularFormula | C17H9N3O5Br2S |
| Smiles | [O-][N+](c(cc1)ccc1C(Oc(c(Br)cc(/C=C(/C(N1)=O)\NC1=S)c1)c1Br)=O)=O |
| InChI | InChI=1S/C17H9Br2N3O5S/c18-11-5-8(7-13-15(23)21-17(28)20-13)6-12(19)14(11)27-16(24)9-1-3-10(4-2-9)22(25)26/h1-7H,(H2,20,21,23,28) |
| InChIK | ZQVQHMYFRSFRLU-UHFFFAOYSA-N |
| TotalMolweight | 527.148 |
| Molweight | 527.148 |
| MonoisotopicMass | 524.862964 |
| CLogP | 3.1881 |
| CLogS | -6.418 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 306.29 |
| Relative PSA | 0.38336 |
| PolarSurfaceArea | 145.34 |
| Druglikeness | -4.6778 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [2,6-dibromo-4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 4-nitrobenzoate | 2 - [2,6-dibromo-4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 4-nitrobenzoate
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