Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

MolName : 2-[(E)-2-phenylethenyl]sulfonyl-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone

MolecularFormula : C20H21N5O5S

Smiles : O=C(CS(/C=C/c1ccccc1)(=O)=O)N1CC(COn2nnc3cccnc23)OCC1

InChI : InChI=1S/C20H21N5O5S/c26-19(15-31(27,28)12-8-16-5-2-1-3-6-16)24-10-11-29-17(13-24)14-30-25-20-18(22-23-25)7-4-9-21-20/h1-9,12,17H,10-11,13-15H2/t17-/m1/s1

InChIK : WBFMNSXPYCHLEB-QGZVFWFLSA-N

TotalMolweight : 443.483

Molweight : 443.483

MonoisotopicMass : 443.12634

CLogP : 0.7679

CLogS : -4.048

H Acceptors : 10

TotalSurfaceArea : 324.03

Relative PSA : 0.32389

PolarSurfaceArea : 124.89

Druglikeness : -2.7278

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.6129

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 11

Electronegative Atoms : 11

StereoCenters : 1

Rotatable Bond : 7

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 15

Sp3Atoms : 9

Symmetricatoms : 3

Amides : 1

Aromatic Nitrogens : 4

StereoCon : racemate