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C18H12N4O2Cl2S | Cheminformatics
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[(E)-[amino-[3-(4-chlorophenyl)sulfanylpyrazin-2-yl]methylidene]amino] 4-chlorobenzoate

Molecular Formula : C18H12N4O2Cl2S | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |
[(E)-[amino-[3-(4-chlorophenyl)sulfanylpyrazin-2-yl]methylidene]amino] 4-chlorobenzoate is a drug-like molecule.

MolName : [(E)-[amino-[3-(4-chlorophenyl)sulfanylpyrazin-2-yl]methylidene]amino] 4-chlorobenzoate

MolecularFormula : C18H12N4O2Cl2S

Smiles : N/C(/c1nccnc1Sc(cc1)ccc1Cl)=N/OC(c(cc1)ccc1Cl)=O

InChI : InChI=1S/C18H12Cl2N4O2S/c19-12-3-1-11(2-4-12)18(25)26-24-16(21)15-17(23-10-9-22-15)27-14-7-5-13(20)6-8-14/h1-10H,(H2,21,24)

InChIK : URLXCKNJXYEYMW-UHFFFAOYSA-N

TotalMolweight : 419.291

Molweight : 419.291

MonoisotopicMass : 418.0058

CLogP : 4.2548

CLogS : -4.991

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 297.87

Relative PSA : 0.29963

PolarSurfaceArea : 115.76

Druglikeness : -2.21

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.62963

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 6

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 2

Symmetricatoms : 4

Aromatic Nitrogens : 2

StereoCon :

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