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(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one

Formula:C29H31N5O2S2 Mutagenic:none Tumorigenic:none Reproductive Effective:none (5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one is not a drug-like molecule.
MolName(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
MolecularFormulaC29H31N5O2S2
SmilesO=C(/C(/S1)=C/C2=C(N3CCN(Cc4ccccc4)CC3)N=C(C=CC=C3)N3C2=O)N(C2CCCCC2)C1=S
InChIInChI=1S/C29H31N5O2S2/c35-27-23(19-24-28(36)34(29(37)38-24)22-11-5-2-6-12-22)26(30-25-13-7-8-14-33(25)27)32-17-15-31(16-18-32)20-21-9-3-1-4-10-21/h1,3-4,7-10,13-14,19,22H,2,5-6,11-12,15-18,20H2
InChIKVNBABIDIYFSUOV-UHFFFAOYSA-N
TotalMolweight545.73
Molweight545.73
MonoisotopicMass545.191915
CLogP2.5835
CLogS-5.556
H Acceptors7
TotalSurfaceArea406.36
Relative PSA0.23939
PolarSurfaceArea116.85
Druglikeness2.7621
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionspolar activated DB
Shape Index0.5
Fragments1
Non HAtoms38
NonCHAtoms9
Electronegative Atoms9
Rotatable Bond5
Rings Closures6
Small Rings6
Aromatic Rings1
Aromatic Atoms6
Sp3Atoms14
Symmetricatoms6
Amides2
Amines1
AlkylAmines1
BasicNitrogens2
StereoCon

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