(E)-2-(1H-benzimidazol-2-yl)-3-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile
Formula:C30H26N6O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1H-benzimidazol-2-yl)-3-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile |
| MolecularFormula | C30H26N6O2S |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\c1cn(-c2ccccc2)nc1-c(cc1)ccc1S(N1CCCCC1)(=O)=O |
| InChI | InChI=1S/C30H26N6O2S/c31-20-23(30-32-27-11-5-6-12-28(27)33-30)19-24-21-36(25-9-3-1-4-10-25)34-29(24)22-13-15-26(16-14-22)39(37,38)35-17-7-2-8-18-35/h1,3-6,9-16,19,21H,2,7-8,17-18H2,(H,32,33) |
| InChIK | GXTBJJZMOIXQBO-UHFFFAOYSA-N |
| TotalMolweight | 534.642 |
| Molweight | 534.642 |
| MonoisotopicMass | 534.183794 |
| CLogP | 3.9475 |
| CLogS | -4.732 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 404.03 |
| Relative PSA | 0.21902 |
| PolarSurfaceArea | 116.05 |
| Druglikeness | -0.11975 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46154 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 26 |
| Sp3Atoms | 6 |
| Symmetricatoms | 7 |
| Amides | 1 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| StereoCon |
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