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C20H13N4O6ClS | Cheminformatics
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(E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide

Molecular Formula : C20H13N4O6ClS | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |
(E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide is a drug-like molecule.

MolName : (E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide

MolecularFormula : C20H13N4O6ClS

Smiles : NS(c(cc1)ccc1-c1ccc(/C=C(/C(Nc(ccc(Cl)c2)c2[N+]([O-])=O)=O)\C#N)o1)(=O)=O

InChI : InChI=1S/C20H13ClN4O6S/c21-14-3-7-17(18(10-14)25(27)28)24-20(26)13(11-22)9-15-4-8-19(31-15)12-1-5-16(6-2-12)32(23,29)30/h1-10H,(H,24,26)(H2,23,29,30)

InChIK : GMUDNEMDAJCPAJ-UHFFFAOYSA-N

TotalMolweight : 472.864

Molweight : 472.864

MonoisotopicMass : 472.024433

CLogP : 2.3756

CLogS : -6.325

H Acceptors : 10

H Donors : 2

TotalSurfaceArea : 334.29

Relative PSA : 0.37823

PolarSurfaceArea : 180.39

Druglikeness : -5.9932

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB; aromatic nitro

Shape Index : 0.5625

Fragments : 1

Non HAtoms : 32

NonCHAtoms : 12

Electronegative Atoms : 12

Rotatable Bond : 6

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 2

Symmetricatoms : 3

Amides : 2

AcidicOxygens : 1

StereoCon :

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