2,3-bis(sulfanyl)propyl 4-(benzylsulfonylamino)benzoate
Formula:C17H19NO4S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2,3-bis(sulfanyl)propyl 4-(benzylsulfonylamino)benzoate is a drug-like molecule.
| MolName | 2,3-bis(sulfanyl)propyl 4-(benzylsulfonylamino)benzoate |
| MolecularFormula | C17H19NO4S3 |
| Smiles | O=C(c(cc1)ccc1NS(Cc1ccccc1)(=O)=O)OCC(CS)S |
| InChI | InChI=1S/C17H19NO4S3/c19-17(22-10-16(24)11-23)14-6-8-15(9-7-14)18-25(20,21)12-13-4-2-1-3-5-13/h1-9,16,18,23-24H,10-12H2/t16-/m0/s1 |
| InChIK | AKQKOCHMGUTVAS-INIZCTEOSA-N |
| TotalMolweight | 397.539 |
| Molweight | 397.539 |
| MonoisotopicMass | 397.047619 |
| CLogP | 2.7838 |
| CLogS | -6.235 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 286.31 |
| Relative PSA | 0.37826 |
| PolarSurfaceArea | 158.45 |
| Druglikeness | -8.2374 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 5 |
| Amides | 1 |
| StereoCon | racemate |
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1 - 2,3-bis(sulfanyl)propyl 4-(benzylsulfonylamino)benzoate | 2 - 2,3-bis(sulfanyl)propyl 4-(benzylsulfonylamino)benzoate
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