(5Z)-5-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
Formula:C11H7N3O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(5Z)-5-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is a drug-like molecule.
| MolName | (5Z)-5-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylideneimidazolidin-4-one |
| MolecularFormula | C11H7N3O5S |
| Smiles | [O-][N+](c1c2OCOc2cc(/C=C(/C(N2)=O)\NC2=S)c1)=O |
| InChI | InChI=1S/C11H7N3O5S/c15-10-6(12-11(20)13-10)1-5-2-7(14(16)17)9-8(3-5)18-4-19-9/h1-3H,4H2,(H2,12,13,15,20) |
| InChIK | VRZBBCGRHLZUDC-UHFFFAOYSA-N |
| TotalMolweight | 293.259 |
| Molweight | 293.259 |
| MonoisotopicMass | 293.010642 |
| CLogP | 0.4186 |
| CLogS | -3.991 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 201.78 |
| Relative PSA | 0.56686 |
| PolarSurfaceArea | 137.5 |
| Druglikeness | -2.9419 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5Z)-5-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylideneimidazolidin-4-one | 2 - (5Z)-5-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
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