4-chloro-N-[(2S)-2-[[4-[(Z)-furan-2-ylmethylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethyl]benzenesulfonamide
Formula:C21H18N5O3ClS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-chloro-N-[(2S)-2-[[4-[(Z)-furan-2-ylmethylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethyl]benzenesulfonamide is a drug-like molecule.
| MolName | 4-chloro-N-[(2S)-2-[[4-[(Z)-furan-2-ylmethylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethyl]benzenesulfonamide |
| MolecularFormula | C21H18N5O3ClS2 |
| Smiles | O=S(c(cc1)ccc1Cl)(NC[C@H](c1ccccc1)Sc1nncn1/N=C\c1ccco1)=O |
| InChI | InChI=1S/C21H18ClN5O3S2/c22-17-8-10-19(11-9-17)32(28,29)25-14-20(16-5-2-1-3-6-16)31-21-26-23-15-27(21)24-13-18-7-4-12-30-18/h1-13,15,20,25H,14H2/t20-/m1/s1 |
| InChIK | VRRRMWBHILWWGV-HXUWFJFHSA-N |
| TotalMolweight | 487.991 |
| Molweight | 487.991 |
| MonoisotopicMass | 487.053957 |
| CLogP | 4.3123 |
| CLogS | -7.188 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 352.92 |
| Relative PSA | 0.31724 |
| PolarSurfaceArea | 136.06 |
| Druglikeness | 7.2534 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.53125 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - 4-chloro-N-[(2S)-2-[[4-[(Z)-furan-2-ylmethylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethyl]benzenesulfonamide | 2 - 4-chloro-N-[(2S)-2-[[4-[(Z)-furan-2-ylmethylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethyl]benzenesulfonamide
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