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(5Z)-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

Formula:C25H22N4O4S3 Mutagenic:none Tumorigenic:none Reproductive Effective:none (5Z)-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is not a drug-like molecule.
MolName(5Z)-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
MolecularFormulaC25H22N4O4S3
SmilesO=C(/C(/S1)=C/C2=C(N(CC3)Cc4c3cccc4)N=C(C=CC=C3)N3C2=O)N(C(CC2)CS2(=O)=O)C1=S
InChIInChI=1S/C25H22N4O4S3/c30-23-19(13-20-24(31)29(25(34)35-20)18-9-12-36(32,33)15-18)22(26-21-7-3-4-10-28(21)23)27-11-8-16-5-1-2-6-17(16)14-27/h1-7,10,13,18H,8-9,11-12,14-15H2/t18-/m1/s1
InChIKFZIJJKBDLJWLMG-GOSISDBHSA-N
TotalMolweight538.672
Molweight538.672
MonoisotopicMass538.080316
CLogP0.4089
CLogS-5.306
H Acceptors8
TotalSurfaceArea369.6
Relative PSA0.33093
PolarSurfaceArea156.13
Druglikeness3.0168
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionspolar activated DB
Shape Index0.44444
Fragments1
Non HAtoms36
NonCHAtoms11
Electronegative Atoms11
StereoCenters1
Rotatable Bond3
Rings Closures6
Small Rings6
Aromatic Rings1
Aromatic Atoms6
Sp3Atoms10
Symmetricatoms1
Amides2
BasicNitrogens1
StereoConracemate

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