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C21H16N4O5S | Cheminformatics
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N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide

Molecular Formula : C21H16N4O5S | Mutagenic : high | Tumorigenic : high | Reproductive Effective : high |
N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide is a drug-like molecule.

MolName : N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide

MolecularFormula : C21H16N4O5S

Smiles : [O-][N+](c1cccc(/C=C/C(NC(Nc(cc2)ccc2NC(c2ccco2)=O)=S)=O)c1)=O

InChI : InChI=1S/C21H16N4O5S/c26-19(11-6-14-3-1-4-17(13-14)25(28)29)24-21(31)23-16-9-7-15(8-10-16)22-20(27)18-5-2-12-30-18/h1-13H,(H,22,27)(H2,23,24,26,31)

InChIK : KWNHGCFDLWNRHU-UHFFFAOYSA-N

TotalMolweight : 436.447

Molweight : 436.447

MonoisotopicMass : 436.084141

CLogP : 2.7333

CLogS : -5.697

H Acceptors : 9

H Donors : 3

TotalSurfaceArea : 335.23

Relative PSA : 0.39671

PolarSurfaceArea : 161.28

Druglikeness : -4.9025

Mutagenic : high

Tumorigenic : high

Reproductive Effective : high

Irritant : none

Nasty Functions : aromatic nitro; thio-amide/urea

Shape Index : 0.64516

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 10

Electronegative Atoms : 10

Rotatable Bond : 6

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 2

Symmetricatoms : 2

Amides : 2

AcidicOxygens : 1

StereoCon :

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