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(3Z)-7-(carbamoylamino)-3-[[5-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid

Formula:C26H20N9O11ClS3 Mutagenic:high Tumorigenic:high Reproductive Effective:high (3Z)-7-(carbamoylamino)-3-[[5-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid is not a drug-like molecule.
MolName(3Z)-7-(carbamoylamino)-3-[[5-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid
MolecularFormulaC26H20N9O11ClS3
SmilesNC(Nc(cc1)cc(C=C(/C2=N\Nc(cc(cc3)Nc4nc(Cl)nc(Nc(cccc5)c5S(O)(=O)=O)n4)c3S(O)(=O)=O)S(O)(=O)=O)c1C2=O)=O
InChIInChI=1S/C26H20ClN9O11S3/c27-23-32-25(34-26(33-23)31-16-3-1-2-4-18(16)48(39,40)41)30-14-6-8-19(49(42,43)44)17(11-14)35-36-21-20(50(45,46)47)10-12-9-13(29-24(28)38)5-7-15(12)22(21)37/h1-11,35H,(H3,28,29,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,30,31,32,3
InChIKKBGWOVHBOXTLLZ-UHFFFAOYSA-N
TotalMolweight766.148
Molweight766.148
MonoisotopicMass765.013293
CLogP0.1147
CLogS-4.792
H Acceptors20
H Donors8
TotalSurfaceArea493.07
Relative PSA0.52051
PolarSurfaceArea347.56
Druglikeness1.2258
Mutagenichigh
Tumorigenichigh
Reproductive Effectivehigh
Irritanthigh
Nasty Functions
Shape Index0.46
Fragments1
Non HAtoms50
NonCHAtoms24
Electronegative Atoms24
Rotatable Bond10
Rings Closures5
Small Rings5
Aromatic Rings4
Aromatic Atoms24
Sp3Atoms6
Symmetricatoms3
Amides2
Aromatic Nitrogens3
AcidicOxygens3
StereoCon

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