(E)-3-(1H-benzimidazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enenitrile
Formula:C16H10N4O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(1H-benzimidazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(1H-benzimidazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enenitrile |
| MolecularFormula | C16H10N4O2S |
| Smiles | N#C/C=C(\c(cc1)ccc1[N+]([O-])=O)/Sc1nc(cccc2)c2[nH]1 |
| InChI | InChI=1S/C16H10N4O2S/c17-10-9-15(11-5-7-12(8-6-11)20(21)22)23-16-18-13-3-1-2-4-14(13)19-16/h1-9H,(H,18,19) |
| InChIK | HEZRMBOHOCXJPQ-UHFFFAOYSA-N |
| TotalMolweight | 322.347 |
| Molweight | 322.347 |
| MonoisotopicMass | 322.052446 |
| CLogP | 2.4515 |
| CLogS | -3.572 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 243.53 |
| Relative PSA | 0.3549 |
| PolarSurfaceArea | 123.59 |
| Druglikeness | -8.0587 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-(1H-benzimidazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enenitrile | 2 - (E)-3-(1H-benzimidazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off