(3E)-6-chloro-3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]thiochromen-4-one
Formula:C21H13NOClF3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3E)-6-chloro-3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]thiochromen-4-one is a drug-like molecule.
| MolName | (3E)-6-chloro-3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]thiochromen-4-one |
| MolecularFormula | C21H13NOClF3S |
| Smiles | O=C1c(cc(cc2)Cl)c2SC/C1=C/c1cccn1-c1ccc(C(F)(F)F)cc1 |
| InChI | InChI=1S/C21H13ClF3NOS/c22-15-5-8-19-18(11-15)20(27)13(12-28-19)10-17-2-1-9-26(17)16-6-3-14(4-7-16)21(23,24)25/h1-11H,12H2 |
| InChIK | CTRXDRJLBKEUEL-UHFFFAOYSA-N |
| TotalMolweight | 419.853 |
| Molweight | 419.853 |
| MonoisotopicMass | 419.035845 |
| CLogP | 4.7387 |
| CLogS | -8.441 |
| H Acceptors | 2 |
| TotalSurfaceArea | 287.07 |
| Relative PSA | 0.13028 |
| PolarSurfaceArea | 47.3 |
| Druglikeness | -4.4114 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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