3-[(E)-2-phenylethenyl]sulfonyl-N-[1-(phenylsulfanylmethyl)pyrazol-4-yl]propanamide
Formula:C21H21N3O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(E)-2-phenylethenyl]sulfonyl-N-[1-(phenylsulfanylmethyl)pyrazol-4-yl]propanamide is a drug-like molecule.
| MolName | 3-[(E)-2-phenylethenyl]sulfonyl-N-[1-(phenylsulfanylmethyl)pyrazol-4-yl]propanamide |
| MolecularFormula | C21H21N3O3S2 |
| Smiles | O=C(CCS(/C=C/c1ccccc1)(=O)=O)Nc1cn(CSc2ccccc2)nc1 |
| InChI | InChI=1S/C21H21N3O3S2/c25-21(12-14-29(26,27)13-11-18-7-3-1-4-8-18)23-19-15-22-24(16-19)17-28-20-9-5-2-6-10-20/h1-11,13,15-16H,12,14,17H2,(H,23,25) |
| InChIK | WJDHEKFYCHDPDA-UHFFFAOYSA-N |
| TotalMolweight | 427.548 |
| Molweight | 427.548 |
| MonoisotopicMass | 427.102432 |
| CLogP | 2.6611 |
| CLogS | -1.145 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 323.8 |
| Relative PSA | 0.27304 |
| PolarSurfaceArea | 114.74 |
| Druglikeness | -0.36105 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68966 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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