(1E)-2-amino-N-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]-2-sulfanylideneethanimidoyl cyanide
Formula:C17H15N5O2S2
Mutagenic:low
Tumorigenic:low
Reproductive Effective:none
(1E)-2-amino-N-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]-2-sulfanylideneethanimidoyl cyanide is a drug-like molecule.
| MolName | (1E)-2-amino-N-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]-2-sulfanylideneethanimidoyl cyanide |
| MolecularFormula | C17H15N5O2S2 |
| Smiles | NC(/C(/C#N)=N/Nc(cc1)ccc1S(N(CC1)c2c1cccc2)(=O)=O)=S |
| InChI | InChI=1S/C17H15N5O2S2/c18-11-15(17(19)25)21-20-13-5-7-14(8-6-13)26(23,24)22-10-9-12-3-1-2-4-16(12)22/h1-8,20H,9-10H2,(H2,19,25) |
| InChIK | ZEKKGDYTYQNRFI-UHFFFAOYSA-N |
| TotalMolweight | 385.471 |
| Molweight | 385.471 |
| MonoisotopicMass | 385.066715 |
| CLogP | 2.2877 |
| CLogS | -4.543 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 283.29 |
| Relative PSA | 0.39511 |
| PolarSurfaceArea | 152.05 |
| Druglikeness | 0.51981 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 3 |
| Amides | 1 |
| StereoCon |
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1 - (1E)-2-amino-N-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]-2-sulfanylideneethanimidoyl cyanide | 2 - (1E)-2-amino-N-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]-2-sulfanylideneethanimidoyl cyanide
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