(E)-2-cyano-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enethioamide
Formula:C19H14N4O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enethioamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enethioamide |
| MolecularFormula | C19H14N4O2S |
| Smiles | NC(/C(/C#N)=C/c1cn(Cc(cc2)ccc2[N+]([O-])=O)c2c1cccc2)=S |
| InChI | InChI=1S/C19H14N4O2S/c20-10-14(19(21)26)9-15-12-22(18-4-2-1-3-17(15)18)11-13-5-7-16(8-6-13)23(24)25/h1-9,12H,11H2,(H2,21,26) |
| InChIK | WDOQYIFJXOAFGJ-UHFFFAOYSA-N |
| TotalMolweight | 362.412 |
| Molweight | 362.412 |
| MonoisotopicMass | 362.083746 |
| CLogP | 2.0092 |
| CLogS | -4.722 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 281.9 |
| Relative PSA | 0.33388 |
| PolarSurfaceArea | 132.65 |
| Druglikeness | -7.8209 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro; thio-amide/urea |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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