MolName : N-[(E)-1-(3-nitrophenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]thiophene-2-carboxamide |
MolecularFormula : C23H17N5O6S3 |
Smiles : [O-][N+](c1cccc(/C=C(\C(Nc(cc2)ccc2S(Nc2nccs2)(=O)=O)=O)/NC(c2cccs2)=O)c1)=O |
InChI : InChI=1S/C23H17N5O6S3/c29-21(25-16-6-8-18(9-7-16)37(33,34)27-23-24-10-12-36-23)19(26-22(30)20-5-2-11-35-20)14-15-3-1-4-17(13-15)28(31)32/h1-14H,(H,24,27)(H,25,29)(H,26,30) |
InChIK : YOBQIIHIDZYGNI-UHFFFAOYSA-N |
TotalMolweight : 555.615 |
Molweight : 555.615 |
MonoisotopicMass : 555.034095 |
CLogP : 3.2932 |
CLogS : -6.409 |
H Acceptors : 11 |
H Donors : 3 |
TotalSurfaceArea : 390.02 |
Relative PSA : 0.43882 |
PolarSurfaceArea : 227.94 |
Druglikeness : 3.2377 |
Mutagenic : none |
Tumorigenic : low |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.48649 |
Fragments : 1 |
Non HAtoms : 37 |
NonCHAtoms : 14 |
Electronegative Atoms : 14 |
Rotatable Bond : 8 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 4 |
Aromatic Atoms : 22 |
Sp3Atoms : 2 |
Symmetricatoms : 3 |
Amides : 3 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |