(Z)-3-[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile

Formula:C29H31N5O4S Mutagenic:none Tumorigenic:none Reproductive Effective:none (Z)-3-[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile is not a drug-like molecule.

MolName	(Z)-3-[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
MolecularFormula	C29H31N5O4S
Smiles	N#C/C(/C(N1CCOCC1)=O)=C/c1cn(-c2ccccc2)nc1-c1cccc(S(N2CCCCCC2)(=O)=O)c1
InChI	InChI=1S/C29H31N5O4S/c30-21-24(29(35)32-15-17-38-18-16-32)19-25-22-34(26-10-4-3-5-11-26)31-28(25)23-9-8-12-27(20-23)39(36,37)33-13-6-1-2-7-14-33/h3-5,8-12,19-20,22H,1-2,6-7,13-18H2
InChIK	NVPGYEXLOFNCTN-UHFFFAOYSA-N
TotalMolweight	545.662
Molweight	545.662
MonoisotopicMass	545.209675
CLogP	2.9829
CLogS	-3.846
H Acceptors	9
TotalSurfaceArea	414.69
Relative PSA	0.21732
PolarSurfaceArea	116.91
Druglikeness	-5.8908
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.4359
Fragments	1
Non HAtoms	39
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	5
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	12
Symmetricatoms	8
Amides	2
Aromatic Nitrogens	2
StereoCon

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