3,5-dinitro-2-[(E)-2-(6-nitro-2-sulfanylidene-3H-benzimidazol-1-yl)ethenyl]benzoic acid
Formula:C16H9N5O8S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3,5-dinitro-2-[(E)-2-(6-nitro-2-sulfanylidene-3H-benzimidazol-1-yl)ethenyl]benzoic acid is not a drug-like molecule.
| MolName | 3,5-dinitro-2-[(E)-2-(6-nitro-2-sulfanylidene-3H-benzimidazol-1-yl)ethenyl]benzoic acid |
| MolecularFormula | C16H9N5O8S |
| Smiles | [O-][N+](c(cc1)cc(N2/C=C/c(c(C(O)=O)cc([N+]([O-])=O)c3)c3[N+]([O-])=O)c1NC2=S)=O |
| InChI | InChI=1S/C16H9N5O8S/c22-15(23)11-5-9(20(26)27)7-13(21(28)29)10(11)3-4-18-14-6-8(19(24)25)1-2-12(14)17-16(18)30/h1-7H,(H,17,30)(H,22,23) |
| InChIK | DLXCBMZCUZJLHU-UHFFFAOYSA-N |
| TotalMolweight | 431.34 |
| Molweight | 431.34 |
| MonoisotopicMass | 431.017185 |
| CLogP | -0.2789 |
| CLogS | -6.033 |
| H Acceptors | 13 |
| H Donors | 2 |
| TotalSurfaceArea | 295.6 |
| Relative PSA | 0.54266 |
| PolarSurfaceArea | 222.12 |
| Druglikeness | -4.9338 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| AcidicOxygens | 4 |
| StereoCon |
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1 - 3,5-dinitro-2-[(E)-2-(6-nitro-2-sulfanylidene-3H-benzimidazol-1-yl)ethenyl]benzoic acid | 2 - 3,5-dinitro-2-[(E)-2-(6-nitro-2-sulfanylidene-3H-benzimidazol-1-yl)ethenyl]benzoic acid
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