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[4-(3-chlorophenyl)piperazin-1-yl]-[3-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]methanone

Formula:C35H36N6OCl2S Mutagenic:none Tumorigenic:high Reproductive Effective:none [4-(3-chlorophenyl)piperazin-1-yl]-[3-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]methanone is not a drug-like molecule.
MolName[4-(3-chlorophenyl)piperazin-1-yl]-[3-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]methanone
MolecularFormulaC35H36N6OCl2S
SmilesO=C(c1cccc(CSc2nc(N3CCN(C/C=C/c4ccccc4)CC3)cc(Cl)n2)c1)N(CC1)CCN1c1cc(Cl)ccc1
InChIInChI=1S/C35H36Cl2N6OS/c36-30-12-5-13-31(24-30)41-19-21-43(22-20-41)34(44)29-11-4-9-28(23-29)26-45-35-38-32(37)25-33(39-35)42-17-15-40(16-18-42)14-6-10-27-7-2-1-3-8-27/h1-13,23-25H,14-22,26H2
InChIKCVESLDMUUFPNER-UHFFFAOYSA-N
TotalMolweight659.684
Molweight659.684
MonoisotopicMass658.204833
CLogP7.1973
CLogS-7.072
H Acceptors7
TotalSurfaceArea494.44
Relative PSA0.13484
PolarSurfaceArea81.11
Druglikeness8.2754
Mutagenicnone
Tumorigenichigh
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.62222
Fragments1
Non HAtoms45
NonCHAtoms10
Electronegative Atoms10
Rotatable Bond9
Rings Closures6
Small Rings6
Aromatic Rings4
Aromatic Atoms24
Sp3Atoms12
Symmetricatoms6
Amides1
Amines2
AlkylAmines1
Aromatic Amines1
Aromatic Nitrogens2
BasicNitrogens1
StereoCon

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