(2R)-3-amino-2-[2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]but-3-enenitrile
Formula:C15H13N5OF2S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(2R)-3-amino-2-[2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]but-3-enenitrile is a drug-like molecule.
| MolName | (2R)-3-amino-2-[2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]but-3-enenitrile |
| MolecularFormula | C15H13N5OF2S3 |
| Smiles | C=C([C@@H](C(CSc1nnc(Nc(cc2)ccc2SC(F)F)s1)=O)C#N)N |
| InChI | InChI=1S/C15H13F2N5OS3/c1-8(19)11(6-18)12(23)7-24-15-22-21-14(26-15)20-9-2-4-10(5-3-9)25-13(16)17/h2-5,11,13H,1,7,19H2,(H,20,21)/t11-/m0/s1 |
| InChIK | MHJKCJMZBAYOBN-NSHDSACASA-N |
| TotalMolweight | 413.496 |
| Molweight | 413.496 |
| MonoisotopicMass | 413.025026 |
| CLogP | 4.4209 |
| CLogS | -6.238 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 295.11 |
| Relative PSA | 0.44258 |
| PolarSurfaceArea | 183.53 |
| Druglikeness | -6.8821 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 9 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 6 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (2R)-3-amino-2-[2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]but-3-enenitrile | 2 - (2R)-3-amino-2-[2-[[5-[4-(difluoromethylsulfanyl)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]but-3-enenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off