2-[3-[(E)-[1-(3-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile

Formula:C21H13N4O2ClS Mutagenic:high Tumorigenic:none Reproductive Effective:high 2-[3-[(E)-[1-(3-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile is a drug-like molecule.

MolName	2-[3-[(E)-[1-(3-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile
MolecularFormula	C21H13N4O2ClS
Smiles	N#CCn1c(cccc2)c2c(/C=C(\C(NC(N2c3cccc(Cl)c3)=S)=O)/C2=O)c1
InChI	InChI=1S/C21H13ClN4O2S/c22-14-4-3-5-15(11-14)26-20(28)17(19(27)24-21(26)29)10-13-12-25(9-8-23)18-7-2-1-6-16(13)18/h1-7,10-12H,9H2,(H,24,27,29)
InChIK	IBWFWBPPMLYJJS-UHFFFAOYSA-N
TotalMolweight	420.879
Molweight	420.879
MonoisotopicMass	420.044773
CLogP	2.7957
CLogS	-5.048
H Acceptors	6
H Donors	1
TotalSurfaceArea	308.89
Relative PSA	0.28981
PolarSurfaceArea	110.22
Druglikeness	0.28333
Mutagenic	high
Tumorigenic	none
Reproductive Effective	high
Irritant	high
Nasty Functions	twice activated DB; thio-amide/urea
Shape Index	0.48276
Fragments	1
Non HAtoms	29
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	3
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	15
Sp3Atoms	2
Amides	2
Aromatic Nitrogens	1
StereoCon

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1 - 2-[3-[(E)-[1-(3-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile | 2 - 2-[3-[(E)-[1-(3-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile

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