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C22H21N3O3S | Cheminformatics

(E)-3-phenylsulfanyl-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]prop-2-en-1-one

Molecular Formula : C22H21N3O3S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : low |

MolName : (E)-3-phenylsulfanyl-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]prop-2-en-1-one

MolecularFormula : C22H21N3O3S

Smiles : O=C(/C=C/Sc1ccccc1)N1CC(COc2ncnc3ccccc23)OCC1

InChI : InChI=1S/C22H21N3O3S/c26-21(10-13-29-18-6-2-1-3-7-18)25-11-12-27-17(14-25)15-28-22-19-8-4-5-9-20(19)23-16-24-22/h1-10,13,16-17H,11-12,14-15H2/t17-/m1/s1

InChIK : FRPIYFMZFAKGPQ-QGZVFWFLSA-N

TotalMolweight : 407.493

Molweight : 407.493

MonoisotopicMass : 407.130362

CLogP : 3.1581

CLogS : -4.434

H Acceptors : 6

TotalSurfaceArea : 311.22

Relative PSA : 0.24426

PolarSurfaceArea : 89.85

Druglikeness : 3.1441

Mutagenic : none

Tumorigenic : none

Reproductive Effective : low

Irritant : none

Nasty Functions :

Shape Index : 0.62069

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 7

Electronegative Atoms : 7

StereoCenters : 1

Rotatable Bond : 6

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 16

Sp3Atoms : 8

Symmetricatoms : 2

Amides : 1

Aromatic Nitrogens : 2

StereoCon : racemate

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