MolName : N-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide |
MolecularFormula : C16H10N4O4S2 |
Smiles : [O-][N+](c1cccc(/C=C(/C(N2NC(c3ccncc3)=O)=O)\SC2=S)c1)=O |
InChI : InChI=1S/C16H10N4O4S2/c21-14(11-4-6-17-7-5-11)18-19-15(22)13(26-16(19)25)9-10-2-1-3-12(8-10)20(23)24/h1-9H,(H,18,21) |
InChIK : VHHRSPRKZQNZGR-UHFFFAOYSA-N |
TotalMolweight : 386.411 |
Molweight : 386.411 |
MonoisotopicMass : 386.014346 |
CLogP : -0.4513 |
CLogS : -4.349 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 274.12 |
Relative PSA : 0.46684 |
PolarSurfaceArea : 165.51 |
Druglikeness : -1.118 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.57692 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 3 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |