benzyl (NE)-N-[3-(2-sulfanylethyl)-1,3-benzothiazol-2-ylidene]carbamimidothioate
Formula:C17H17N3S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
benzyl (NE)-N-[3-(2-sulfanylethyl)-1,3-benzothiazol-2-ylidene]carbamimidothioate is a drug-like molecule.
| MolName | benzyl (NE)-N-[3-(2-sulfanylethyl)-1,3-benzothiazol-2-ylidene]carbamimidothioate |
| MolecularFormula | C17H17N3S3 |
| Smiles | N=C(/N=C1/Sc(cccc2)c2N1CCS)SCc1ccccc1 |
| InChI | InChI=1S/C17H17N3S3/c18-16(22-12-13-6-2-1-3-7-13)19-17-20(10-11-21)14-8-4-5-9-15(14)23-17/h1-9,18,21H,10-12H2 |
| InChIK | SVRPIQXZYBFJLT-UHFFFAOYSA-N |
| TotalMolweight | 359.541 |
| Molweight | 359.541 |
| MonoisotopicMass | 359.058457 |
| CLogP | 3.241 |
| CLogS | -5.857 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 265.22 |
| Relative PSA | 0.33274 |
| PolarSurfaceArea | 128.85 |
| Druglikeness | -1.7591 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| BasicNitrogens | 2 |
| StereoCon |
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