N-[3-(azepan-1-yl)propyl]-4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
Formula:C32H34N3O2ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[3-(azepan-1-yl)propyl]-4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide is not a drug-like molecule.
| MolName | N-[3-(azepan-1-yl)propyl]-4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide |
| MolecularFormula | C32H34N3O2ClS |
| Smiles | O=C(c1ccc(/C=C2/Sc(cccc3)c3N(Cc3cccc(Cl)c3)C2=O)cc1)NCCCN1CCCCCC1 |
| InChI | InChI=1S/C32H34ClN3O2S/c33-27-10-7-9-25(21-27)23-36-28-11-3-4-12-29(28)39-30(32(36)38)22-24-13-15-26(16-14-24)31(37)34-17-8-20-35-18-5-1-2-6-19-35/h3-4,7,9-16,21-22H,1-2,5-6,8,17-20,23H2,(H,34,37) |
| InChIK | SSQYYFGNCDACDK-UHFFFAOYSA-N |
| TotalMolweight | 560.16 |
| Molweight | 560.16 |
| MonoisotopicMass | 559.206024 |
| CLogP | 5.7074 |
| CLogS | -7.373 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 428.56 |
| Relative PSA | 0.14497 |
| PolarSurfaceArea | 77.95 |
| Druglikeness | 1.2242 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5641 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 12 |
| Symmetricatoms | 5 |
| Amides | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - N-[3-(azepan-1-yl)propyl]-4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide | 2 - N-[3-(azepan-1-yl)propyl]-4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
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