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MolName : [2,6-dibromo-4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 4-nitrobenzoate

MolecularFormula : C17H9N3O5Br2S

Smiles : [O-][N+](c(cc1)ccc1C(Oc(c(Br)cc(/C=C(/C(N1)=O)\NC1=S)c1)c1Br)=O)=O

InChI : InChI=1S/C17H9Br2N3O5S/c18-11-5-8(7-13-15(23)21-17(28)20-13)6-12(19)14(11)27-16(24)9-1-3-10(4-2-9)22(25)26/h1-7H,(H2,20,21,23,28)

InChIK : ZQVQHMYFRSFRLU-UHFFFAOYSA-N

TotalMolweight : 527.148

Molweight : 527.148

MonoisotopicMass : 524.862964

CLogP : 3.1881

CLogS : -6.418

H Acceptors : 8

H Donors : 2

TotalSurfaceArea : 306.29

Relative PSA : 0.38336

PolarSurfaceArea : 145.34

Druglikeness : -4.6778

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions : aromatic nitro; thio-amide/urea

Shape Index : 0.60714

Fragments : 1

Non HAtoms : 28

NonCHAtoms : 11

Electronegative Atoms : 11

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 3

Symmetricatoms : 5

Amides : 1

AcidicOxygens : 1

StereoCon :