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(3E)-5-benzamido-3-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid

Formula:C32H23N8O14ClS4 Mutagenic:high Tumorigenic:high Reproductive Effective:high (3E)-5-benzamido-3-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid is not a drug-like molecule.
MolName(3E)-5-benzamido-3-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
MolecularFormulaC32H23N8O14ClS4
SmilesOS(c(cc1)ccc1Nc1nc(Cl)nc(Nc(cc2)cc(N/N=C(/C(S(O)(=O)=O)=Cc3cc(S(O)(=O)=O)cc(NC(c4ccccc4)=O)c33)\C3=O)c2S(O)(=O)=O)n1)(=O)=O
InChIInChI=1S/C32H23ClN8O14S4/c33-30-37-31(34-18-6-9-20(10-7-18)56(44,45)46)39-32(38-30)35-19-8-11-24(58(50,51)52)22(14-19)40-41-27-25(59(53,54)55)13-17-12-21(57(47,48)49)15-23(26(17)28(27)42)36-29(43)16-4-2-1-3-5-16/h1-15,40H,(H,36,43)(H,44,45,46)(H,47,48,49)
InChIKDBYVPGPABFOVCE-UHFFFAOYSA-N
TotalMolweight907.294
Molweight907.294
MonoisotopicMass905.990509
CLogP-0.0483
CLogS-4.305
H Acceptors22
H Donors8
TotalSurfaceArea579.24
Relative PSA0.48867
PolarSurfaceArea384.29
Druglikeness1.5726
Mutagenichigh
Tumorigenichigh
Reproductive Effectivehigh
Irritanthigh
Nasty Functions
Shape Index0.44068
Fragments1
Non HAtoms59
NonCHAtoms27
Electronegative Atoms27
Rotatable Bond12
Rings Closures6
Small Rings6
Aromatic Rings5
Aromatic Atoms30
Sp3Atoms8
Symmetricatoms8
Amides1
Aromatic Nitrogens3
AcidicOxygens4
StereoCon

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