benzyl (2Z)-2-(6-nitro-2-sulfanylidene-3H-benzimidazol-1-ium-1-ylidene)-2-phenylacetate
Formula:C22H16N3O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
benzyl (2Z)-2-(6-nitro-2-sulfanylidene-3H-benzimidazol-1-ium-1-ylidene)-2-phenylacetate is a drug-like molecule.
| MolName | benzyl (2Z)-2-(6-nitro-2-sulfanylidene-3H-benzimidazol-1-ium-1-ylidene)-2-phenylacetate |
| MolecularFormula | C22H16N3O4S |
| Smiles | [O-][N+](c(cc1)cc(/[N+]2=C(/C(OCc3ccccc3)=O)\c3ccccc3)c1NC2=S)=O |
| InChI | InChI=1S/C22H15N3O4S/c26-21(29-14-15-7-3-1-4-8-15)20(16-9-5-2-6-10-16)24-19-13-17(25(27)28)11-12-18(19)23-22(24)30/h1-13H,14H2/p+1 |
| InChIK | QTRMDAGXXNDDFM-UHFFFAOYSA-O |
| TotalMolweight | 418.452 |
| Molweight | 418.452 |
| MonoisotopicMass | 418.086152 |
| CLogP | 2.3221 |
| CLogS | -6.109 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 301.64 |
| Relative PSA | 0.29081 |
| PolarSurfaceArea | 119.25 |
| Druglikeness | -5.111 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | tert. immonium; aromatic nitro; thio-amide/urea |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - benzyl (2Z)-2-(6-nitro-2-sulfanylidene-3H-benzimidazol-1-ium-1-ylidene)-2-phenylacetate | 2 - benzyl (2Z)-2-(6-nitro-2-sulfanylidene-3H-benzimidazol-1-ium-1-ylidene)-2-phenylacetate
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