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C27H28N6O3S2 | Cheminformatics

1-(4-morpholin-4-ylsulfonylphenyl)-3-[(Z)-[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]thiourea

Molecular Formula : C27H28N6O3S2 | Mutagenic : high | Tumorigenic : none | Reproductive Effective : high |

MolName : 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(Z)-[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]thiourea

MolecularFormula : C27H28N6O3S2

Smiles : O=S(c(cc1)ccc1NC(N/N=C\c(cc1)ccc1N(CC1)N=C1c1ccccc1)=S)(N1CCOCC1)=O

InChI : InChI=1S/C27H28N6O3S2/c34-38(35,32-16-18-36-19-17-32)25-12-8-23(9-13-25)29-27(37)30-28-20-21-6-10-24(11-7-21)33-15-14-26(31-33)22-4-2-1-3-5-22/h1-13,20H,14-19H2,(H2,29,30,37)

InChIK : PDBPSUMFAITCCC-UHFFFAOYSA-N

TotalMolweight : 548.69

Molweight : 548.69

MonoisotopicMass : 548.166429

CLogP : 4.5812

CLogS : -5.366

H Acceptors : 9

H Donors : 2

TotalSurfaceArea : 410.88

Relative PSA : 0.29113

PolarSurfaceArea : 139.1

Druglikeness : 6.8148

Mutagenic : high

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde; thio-amide/urea

Shape Index : 0.65789

Fragments : 1

Non HAtoms : 38

NonCHAtoms : 11

Electronegative Atoms : 11

Rotatable Bond : 6

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 9

Symmetricatoms : 9

Amides : 1

StereoCon :

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