(E)-2-(1H-benzimidazol-2-yl)-3-[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
Formula:C29H24N6O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1H-benzimidazol-2-yl)-3-[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile |
| MolecularFormula | C29H24N6O3S |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\c1cn(-c2ccccc2)nc1-c(cc1)ccc1S(N1CCOCC1)(=O)=O |
| InChI | InChI=1S/C29H24N6O3S/c30-19-22(29-31-26-8-4-5-9-27(26)32-29)18-23-20-35(24-6-2-1-3-7-24)33-28(23)21-10-12-25(13-11-21)39(36,37)34-14-16-38-17-15-34/h1-13,18,20H,14-17H2,(H,31,32) |
| InChIK | YHSDRTKIBKXNNI-UHFFFAOYSA-N |
| TotalMolweight | 536.615 |
| Molweight | 536.615 |
| MonoisotopicMass | 536.163059 |
| CLogP | 2.7835 |
| CLogS | -3.843 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 400.27 |
| Relative PSA | 0.24606 |
| PolarSurfaceArea | 125.28 |
| Druglikeness | 1.0414 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46154 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| 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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