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C22H22N4O3S | Cheminformatics

(E)-3-phenylsulfanyl-1-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]prop-2-en-1-one

Molecular Formula : C22H22N4O3S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (E)-3-phenylsulfanyl-1-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]prop-2-en-1-one

MolecularFormula : C22H22N4O3S

Smiles : O=C(/C=C/Sc1ccccc1)N1CC(COc(cc2)ccc2-n2ncnc2)OCC1

InChI : InChI=1S/C22H22N4O3S/c27-22(10-13-30-21-4-2-1-3-5-21)25-11-12-28-20(14-25)15-29-19-8-6-18(7-9-19)26-17-23-16-24-26/h1-10,13,16-17,20H,11-12,14-15H2/t20-/m1/s1

InChIK : BVFQHGCTEIDFAW-HXUWFJFHSA-N

TotalMolweight : 422.508

Molweight : 422.508

MonoisotopicMass : 422.141261

CLogP : 2.0981

CLogS : -3.524

H Acceptors : 7

TotalSurfaceArea : 325.58

Relative PSA : 0.25459

PolarSurfaceArea : 94.78

Druglikeness : 4.8842

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.66667

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 8

Electronegative Atoms : 8

StereoCenters : 1

Rotatable Bond : 7

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 8

Symmetricatoms : 4

Amides : 1

Aromatic Nitrogens : 3

StereoCon : racemate

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