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[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[(7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone

Formula:C31H28N5O7ClS Mutagenic:none Tumorigenic:none Reproductive Effective:none [1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[(7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone is not a drug-like molecule.
MolName[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[(7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
MolecularFormulaC31H28N5O7ClS
Smiles[O-][N+](c1ccc(C(C2CCC3)N(C(C(CCC4)N4S(c(cc4)ccc4Cl)(=O)=O)=O)N=C2/C3=C/c(cc2)ccc2[N+]([O-])=O)cc1)=O
InChIInChI=1S/C31H28ClN5O7S/c32-23-10-16-26(17-11-23)45(43,44)34-18-2-5-28(34)31(38)35-30(21-8-14-25(15-9-21)37(41)42)27-4-1-3-22(29(27)33-35)19-20-6-12-24(13-7-20)36(39)40/h6-17,19,27-28,30H,1-5,18H2
InChIKOHAFTIWTFWEBAK-UHFFFAOYSA-N
TotalMolweight650.11
Molweight650.11
MonoisotopicMass649.139797
CLogP4.0474
CLogS-6.893
H Acceptors12
TotalSurfaceArea449.71
Relative PSA0.26922
PolarSurfaceArea170.07
Druglikeness-4.3946
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.44444
Fragments1
Non HAtoms45
NonCHAtoms14
Electronegative Atoms14
StereoCenters3
Rotatable Bond6
Rings Closures6
Small Rings6
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms12
Symmetricatoms7
Amides1
AcidicOxygens2
StereoConunknown chirality

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