N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

Formula:C25H20N4O2BrFS2 Mutagenic:high Tumorigenic:none Reproductive Effective:none N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is not a drug-like molecule.

MolName	N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
MolecularFormula	C25H20N4O2BrFS2
Smiles	O=C(CSC(N1c2ccccc2)=Nc(sc2c3CCCC2)c3C1=O)N/N=C\c(cc(cc1)Br)c1F
InChI	InChI=1S/C25H20BrFN4O2S2/c26-16-10-11-19(27)15(12-16)13-28-30-21(32)14-34-25-29-23-22(18-8-4-5-9-20(18)35-23)24(33)31(25)17-6-2-1-3-7-17/h1-3,6-7,10-13H,4-5,8-9,14H2,(H,30,32)
InChIK	QEKIGAPZXFWJKQ-UHFFFAOYSA-N
TotalMolweight	571.494
Molweight	571.494
MonoisotopicMass	570.019505
CLogP	6.2495
CLogS	-8.525
H Acceptors	6
H Donors	1
TotalSurfaceArea	377.98
Relative PSA	0.26975
PolarSurfaceArea	127.67
Druglikeness	-0.66704
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index	0.48571
Fragments	1
Non HAtoms	35
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	6
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	6
Symmetricatoms	2
Amides	1
StereoCon

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1 - N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide | 2 - N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

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