N-[(Z)-(3,3-diphenyl-2-benzothiophen-1-ylidene)amino]-2,4-dinitroaniline
Formula:C26H18N4O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(3,3-diphenyl-2-benzothiophen-1-ylidene)amino]-2,4-dinitroaniline is not a drug-like molecule.
| MolName | N-[(Z)-(3,3-diphenyl-2-benzothiophen-1-ylidene)amino]-2,4-dinitroaniline |
| MolecularFormula | C26H18N4O4S |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C(/c1c2cccc1)\SC2(c1ccccc1)c1ccccc1)=O |
| InChI | InChI=1S/C26H18N4O4S/c31-29(32)20-15-16-23(24(17-20)30(33)34)27-28-25-21-13-7-8-14-22(21)26(35-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17,27H |
| InChIK | CEWFBBJGGANJLM-UHFFFAOYSA-N |
| TotalMolweight | 482.519 |
| Molweight | 482.519 |
| MonoisotopicMass | 482.104876 |
| CLogP | 6.8309 |
| CLogS | -7.463 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 348.71 |
| Relative PSA | 0.2905 |
| PolarSurfaceArea | 141.33 |
| Druglikeness | -2.8386 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.42857 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 4 |
| Symmetricatoms | 8 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - N-[(Z)-(3,3-diphenyl-2-benzothiophen-1-ylidene)amino]-2,4-dinitroaniline | 2 - N-[(Z)-(3,3-diphenyl-2-benzothiophen-1-ylidene)amino]-2,4-dinitroaniline
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