(5E)-5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

Formula:C33H21N3O2BrClS Mutagenic:high Tumorigenic:none Reproductive Effective:high (5E)-5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is not a drug-like molecule.

MolName	(5E)-5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
MolecularFormula	C33H21N3O2BrClS
Smiles	O=C(/C(/C(N1c(cc2)ccc2Cl)=O)=C\c(cc2-c3ccccc3)c(-c3ccccc3)n2-c(cc2)ccc2Br)NC1=S
InChI	InChI=1S/C33H21BrClN3O2S/c34-24-11-15-26(16-12-24)37-29(21-7-3-1-4-8-21)20-23(30(37)22-9-5-2-6-10-22)19-28-31(39)36-33(41)38(32(28)40)27-17-13-25(35)14-18-27/h1-20H,(H,36,39,41)
InChIK	RNGBYKZELQDTFC-UHFFFAOYSA-N
TotalMolweight	638.972
Molweight	638.972
MonoisotopicMass	637.022635
CLogP	7.5324
CLogS	-11.41
H Acceptors	5
H Donors	1
TotalSurfaceArea	436.73
Relative PSA	0.17393
PolarSurfaceArea	86.43
Druglikeness	2.0676
Mutagenic	high
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	twice activated DB; thio-amide/urea
Shape Index	0.41463
Fragments	1
Non HAtoms	41
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	5
Rings Closures	6
Small Rings	6
Aromatic Rings	5
Aromatic Atoms	29
Sp3Atoms	1
Symmetricatoms	8
Amides	2
Aromatic Nitrogens	1
StereoCon

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1 - (5E)-5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione | 2 - (5E)-5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

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