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(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[(3E)-2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enamide

Formula:C27H24N4O4F2S Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[(3E)-2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enamide is not a drug-like molecule.
MolName(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[(3E)-2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enamide
MolecularFormulaC27H24N4O4F2S
SmilesN#C/C(/C(Nc(cc1)ccc1SC(F)F)=O)=C\C(CC/C1=C\c2cc([N+]([O-])=O)ccc2)=C1N1CCOCC1
InChIInChI=1S/C27H24F2N4O4S/c28-27(29)38-24-8-6-22(7-9-24)31-26(34)21(17-30)16-20-5-4-19(25(20)32-10-12-37-13-11-32)14-18-2-1-3-23(15-18)33(35)36/h1-3,6-9,14-16,27H,4-5,10-13H2,(H,31,34)
InChIKOIBIFPYSVPRTDL-UHFFFAOYSA-N
TotalMolweight538.574
Molweight538.574
MonoisotopicMass538.148632
CLogP4.2529
CLogS-6.285
H Acceptors8
H Donors1
TotalSurfaceArea398.5
Relative PSA0.24974
PolarSurfaceArea136.48
Druglikeness-9.1938
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionstwice activated DB; aromatic nitro
Shape Index0.52632
Fragments1
Non HAtoms38
NonCHAtoms11
Electronegative Atoms11
Rotatable Bond8
Rings Closures4
Small Rings4
Aromatic Rings2
Aromatic Atoms12
Sp3Atoms10
Symmetricatoms5
Amides1
BasicNitrogens1
AcidicOxygens1
StereoCon

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