(3Z)-6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[4-[(2Z)-2-[7-[(2,4-diaminophenyl)diazenyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-2-sulfoanilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid
Formula:C44H35N13O11S3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(3Z)-6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[4-[(2Z)-2-[7-[(2,4-diaminophenyl)diazenyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-2-sulfoanilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid is not a drug-like molecule.
| MolName | (3Z)-6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[4-[(2Z)-2-[7-[(2,4-diaminophenyl)diazenyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-2-sulfoanilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid |
| MolecularFormula | C44H35N13O11S3 |
| Smiles | Nc(cc1)cc(N)c1/N=N/c(cc1)cc(C(/C2=N/Nc(cc3)ccc3Nc(ccc(N/N=C(\C(S(O)(=O)=O)=Cc(cc3)c4cc3/N=N/c(ccc(N)c3)c3N)/C4=O)c3)c3S(O)(=O)=O)=O)c1C=C2S(O)(=O)=O |
| InChI | InChI=1S/C44H35N13O11S3/c45-24-3-12-35(33(47)17-24)54-51-28-5-1-22-15-39(70(63,64)65)41(43(58)31(22)19-28)56-50-27-9-7-26(8-10-27)49-37-14-11-30(21-38(37)69(60,61)62)53-57-42-40(71(66,67)68)16-23-2-6-29(20-32(23)44(42)59)52-55-36-13-4-25(46)18-34(36)48/h1 |
| InChIK | TZMFAUCVAJIUKV-UHFFFAOYSA-N |
| TotalMolweight | 1018.04 |
| Molweight | 1018.04 |
| MonoisotopicMass | 1017.17411 |
| CLogP | 4.3989 |
| CLogS | -10.654 |
| H Acceptors | 24 |
| H Donors | 10 |
| TotalSurfaceArea | 695.21 |
| Relative PSA | 0.45402 |
| PolarSurfaceArea | 436.72 |
| Druglikeness | -9.751 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | 1,3-diamino-aryl; azo |
| Shape Index | 0.52113 |
| Fragments | 1 |
| Non HAtoms | 71 |
| NonCHAtoms | 27 |
| Electronegative Atoms | 27 |
| Rotatable Bond | 13 |
| Rings Closures | 8 |
| Small Rings | 8 |
| Aromatic Rings | 6 |
| Aromatic Atoms | 36 |
| Sp3Atoms | 6 |
| Symmetricatoms | 5 |
| Amines | 5 |
| Aromatic Amines | 5 |
| AcidicOxygens | 3 |
| StereoCon |
Click to Load Molecule:
1 - (3Z)-6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[4-[(2Z)-2-[7-[(2,4-diaminophenyl)diazenyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-2-sulfoanilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid | 2 - (3Z)-6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[4-[(2Z)-2-[7-[(2,4-diaminophenyl)diazenyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-2-sulfoanilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid
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