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C19H21N4O2S2 | Cheminformatics
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4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonyl-2,1,3-benzothiadiazole

Molecular Formula : C19H21N4O2S2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonyl-2,1,3-benzothiadiazole is a drug-like molecule.

MolName : 4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonyl-2,1,3-benzothiadiazole

MolecularFormula : C19H21N4O2S2

Smiles : O=S(c1cccc2nsnc12)(N1CC[NH+](C/C=C/c2ccccc2)CC1)=O

InChI : InChI=1S/C19H20N4O2S2/c24-27(25,18-10-4-9-17-19(18)21-26-20-17)23-14-12-22(13-15-23)11-5-8-16-6-2-1-3-7-16/h1-10H,11-15H2/p+1

InChIK : PVIJATJBOZEYAB-UHFFFAOYSA-O

TotalMolweight : 401.534

Molweight : 401.534

MonoisotopicMass : 401.110591

CLogP : 1.398

CLogS : 1.204

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 306.1

Relative PSA : 0.30062

PolarSurfaceArea : 104.22

Druglikeness : 2.0328

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.59259

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 15

Sp3Atoms : 7

Symmetricatoms : 5

Amides : 1

Amines : 1

AlkylAmines : 1

Aromatic Nitrogens : 2

BasicNitrogens : 1

StereoCon :

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1 - 4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonyl-2,1,3-benzothiadiazole
2 - 4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonyl-2,1,3-benzothiadiazole
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