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1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea

Formula:C29H27N6O5ClS2 Mutagenic:high Tumorigenic:none Reproductive Effective:high 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea is not a drug-like molecule.
MolName1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea
MolecularFormulaC29H27N6O5ClS2
SmilesO=S(c(cc1)cc(NC(N/N=C\c2cn(-c3ccccc3)nc2-c(cc2)cc3c2OCCO3)=S)c1Cl)(N1CCOCC1)=O
InChIInChI=1S/C29H27ClN6O5S2/c30-24-8-7-23(43(37,38)35-10-12-39-13-11-35)17-25(24)32-29(42)33-31-18-21-19-36(22-4-2-1-3-5-22)34-28(21)20-6-9-26-27(16-20)41-15-14-40-26/h1-9,16-19H,10-15H2,(H2,32,33,42)
InChIKXCMSDAPXYQNSLS-UHFFFAOYSA-N
TotalMolweight639.155
Molweight639.155
MonoisotopicMass638.117286
CLogP4.1388
CLogS-5.958
H Acceptors11
H Donors2
TotalSurfaceArea460.75
Relative PSA0.30906
PolarSurfaceArea159.78
Druglikeness-1.5387
Mutagenichigh
Tumorigenicnone
Reproductive Effectivehigh
Irritanthigh
Nasty Functionsimine/hydrazone of aldehyde; thio-amide/urea
Shape Index0.48837
Fragments1
Non HAtoms43
NonCHAtoms14
Electronegative Atoms14
Rotatable Bond6
Rings Closures6
Small Rings6
Aromatic Rings4
Aromatic Atoms23
Sp3Atoms11
Symmetricatoms5
Amides1
Aromatic Nitrogens2
StereoCon

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