1-[(E)-N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(4-phenyl-1,3-thiazol-2-yl)thiourea
Formula:C23H18N4O2S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(E)-N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(4-phenyl-1,3-thiazol-2-yl)thiourea is not a drug-like molecule.
| MolName | 1-[(E)-N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(4-phenyl-1,3-thiazol-2-yl)thiourea |
| MolecularFormula | C23H18N4O2S3 |
| Smiles | O=S(c1ccccc1)(/N=C(\c1ccccc1)/NC(Nc1nc(-c2ccccc2)cs1)=S)=O |
| InChI | InChI=1S/C23H18N4O2S3/c28-32(29,19-14-8-3-9-15-19)27-21(18-12-6-2-7-13-18)25-22(30)26-23-24-20(16-31-23)17-10-4-1-5-11-17/h1-16H,(H2,24,25,26,27,30) |
| InChIK | IBNURAFBGKJQJO-UHFFFAOYSA-N |
| TotalMolweight | 478.62 |
| Molweight | 478.62 |
| MonoisotopicMass | 478.059186 |
| CLogP | 5.5676 |
| CLogS | -6.276 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 354.42 |
| Relative PSA | 0.34518 |
| PolarSurfaceArea | 152.16 |
| Druglikeness | -4.2693 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! thiazol-2-ylamine; thio-amide/urea |
| Shape Index | 0.53125 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 2 |
| Symmetricatoms | 7 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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