(1Z)-2-amino-N-[4-(azepan-1-ylsulfonyl)anilino]-2-sulfanylideneethanimidoyl cyanide
Formula:C15H19N5O2S2
Mutagenic:low
Tumorigenic:low
Reproductive Effective:none
(1Z)-2-amino-N-[4-(azepan-1-ylsulfonyl)anilino]-2-sulfanylideneethanimidoyl cyanide is a drug-like molecule.
| MolName | (1Z)-2-amino-N-[4-(azepan-1-ylsulfonyl)anilino]-2-sulfanylideneethanimidoyl cyanide |
| MolecularFormula | C15H19N5O2S2 |
| Smiles | NC(/C(/C#N)=N\Nc(cc1)ccc1S(N1CCCCCC1)(=O)=O)=S |
| InChI | InChI=1S/C15H19N5O2S2/c16-11-14(15(17)23)19-18-12-5-7-13(8-6-12)24(21,22)20-9-3-1-2-4-10-20/h5-8,18H,1-4,9-10H2,(H2,17,23) |
| InChIK | XGUYCRYMNAWFJL-UHFFFAOYSA-N |
| TotalMolweight | 365.481 |
| Molweight | 365.481 |
| MonoisotopicMass | 365.098015 |
| CLogP | 2.2199 |
| CLogS | -3.116 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 278.57 |
| Relative PSA | 0.4018 |
| PolarSurfaceArea | 152.05 |
| Druglikeness | -4.7334 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 6 |
| Amides | 1 |
| StereoCon |
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1 - (1Z)-2-amino-N-[4-(azepan-1-ylsulfonyl)anilino]-2-sulfanylideneethanimidoyl cyanide | 2 - (1Z)-2-amino-N-[4-(azepan-1-ylsulfonyl)anilino]-2-sulfanylideneethanimidoyl cyanide
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