(E)-2-cyano-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enamide
Formula:C14H9N5O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-2-cyano-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enamide |
| MolecularFormula | C14H9N5O3S |
| Smiles | NC(/C(/C#N)=C/c(cc1)cc([N+]([O-])=O)c1Sc1ncccn1)=O |
| InChI | InChI=1S/C14H9N5O3S/c15-8-10(13(16)20)6-9-2-3-12(11(7-9)19(21)22)23-14-17-4-1-5-18-14/h1-7H,(H2,16,20) |
| InChIK | XYTPBSBBYYNUBD-UHFFFAOYSA-N |
| TotalMolweight | 327.323 |
| Molweight | 327.323 |
| MonoisotopicMass | 327.04261 |
| CLogP | 0.5065 |
| CLogS | -3.358 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 244.39 |
| Relative PSA | 0.45714 |
| PolarSurfaceArea | 163.78 |
| Druglikeness | -7.8395 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-cyano-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enamide | 2 - (E)-2-cyano-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off