1-(1H-indol-3-yl)-2-[(E)-2-phenylethenyl]sulfonyl-1H-isoquinoline
Formula:C25H20N2O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(1H-indol-3-yl)-2-[(E)-2-phenylethenyl]sulfonyl-1H-isoquinoline is a drug-like molecule.
| MolName | 1-(1H-indol-3-yl)-2-[(E)-2-phenylethenyl]sulfonyl-1H-isoquinoline |
| MolecularFormula | C25H20N2O2S |
| Smiles | O=S(/C=C/c1ccccc1)(N(C1c2c[nH]c3c2cccc3)C=Cc2c1cccc2)=O |
| InChI | InChI=1S/C25H20N2O2S/c28-30(29,17-15-19-8-2-1-3-9-19)27-16-14-20-10-4-5-11-21(20)25(27)23-18-26-24-13-7-6-12-22(23)24/h1-18,25-26H/t25-/m1/s1 |
| InChIK | CCPRLRGFKQTUSB-RUZDIDTESA-N |
| TotalMolweight | 412.512 |
| Molweight | 412.512 |
| MonoisotopicMass | 412.124548 |
| CLogP | 4.7849 |
| CLogS | -6.229 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 307.83 |
| Relative PSA | 0.14982 |
| PolarSurfaceArea | 61.55 |
| Druglikeness | 1.8995 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - 1-(1H-indol-3-yl)-2-[(E)-2-phenylethenyl]sulfonyl-1H-isoquinoline | 2 - 1-(1H-indol-3-yl)-2-[(E)-2-phenylethenyl]sulfonyl-1H-isoquinoline
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