(E)-2-cyano-3-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]prop-2-enethioamide
Formula:C15H12N4O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]prop-2-enethioamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]prop-2-enethioamide |
| MolecularFormula | C15H12N4O2S |
| Smiles | NC(/C(/C#N)=C/c1cccn1Cc(cccc1)c1[N+]([O-])=O)=S |
| InChI | InChI=1S/C15H12N4O2S/c16-9-12(15(17)22)8-13-5-3-7-18(13)10-11-4-1-2-6-14(11)19(20)21/h1-8H,10H2,(H2,17,22) |
| InChIK | BIMGKNQXBDRJOJ-UHFFFAOYSA-N |
| TotalMolweight | 312.352 |
| Molweight | 312.352 |
| MonoisotopicMass | 312.068096 |
| CLogP | 0.7463 |
| CLogS | -3.245 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 247.3 |
| Relative PSA | 0.38059 |
| PolarSurfaceArea | 132.65 |
| Druglikeness | -7.2196 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro; thio-amide/urea |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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