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2-[[5-[2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxyethylsulfanyl]-2-oxo-1,3-dithiol-4-yl]sulfanyl]ethyl (E)-3-(3-nitrophenyl)prop-2-enoate

Formula:C25H20N2O9S4 Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-[[5-[2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxyethylsulfanyl]-2-oxo-1,3-dithiol-4-yl]sulfanyl]ethyl (E)-3-(3-nitrophenyl)prop-2-enoate is not a drug-like molecule.
MolName2-[[5-[2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxyethylsulfanyl]-2-oxo-1,3-dithiol-4-yl]sulfanyl]ethyl (E)-3-(3-nitrophenyl)prop-2-enoate
MolecularFormulaC25H20N2O9S4
Smiles[O-][N+](c1cccc(/C=C/C(OCCSC(S2)=C(SCCOC(/C=C/c3cc([N+]([O-])=O)ccc3)=O)SC2=O)=O)c1)=O
InChIInChI=1S/C25H20N2O9S4/c28-21(9-7-17-3-1-5-19(15-17)26(31)32)35-11-13-37-23-24(40-25(30)39-23)38-14-12-36-22(29)10-8-18-4-2-6-20(16-18)27(33)34/h1-10,15-16H,11-14H2
InChIKWCCAGORUUCNMOH-UHFFFAOYSA-N
TotalMolweight620.703
Molweight620.703
MonoisotopicMass620.005163
CLogP6.4196
CLogS-7.484
H Acceptors11
TotalSurfaceArea441.03
Relative PSA0.43063
PolarSurfaceArea262.51
Druglikeness-7.4802
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.65
Fragments1
Non HAtoms40
NonCHAtoms15
Electronegative Atoms15
Rotatable Bond16
Rings Closures3
Small Rings3
Aromatic Rings2
Aromatic Atoms12
Sp3Atoms12
Symmetricatoms19
AcidicOxygens2
StereoCon

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