(E)-3-phenyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)prop-2-enamide
Formula:C18H15N3OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-phenyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-phenyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)prop-2-enamide |
| MolecularFormula | C18H15N3OS |
| Smiles | O=C(/C=C/c1ccccc1)Nc1c(c(CCC2)c2s2)c2ncn1 |
| InChI | InChI=1S/C18H15N3OS/c22-15(10-9-12-5-2-1-3-6-12)21-17-16-13-7-4-8-14(13)23-18(16)20-11-19-17/h1-3,5-6,9-11H,4,7-8H2,(H,19,20,21,22) |
| InChIK | YWVDVMTXIPBVHB-UHFFFAOYSA-N |
| TotalMolweight | 321.403 |
| Molweight | 321.403 |
| MonoisotopicMass | 321.093582 |
| CLogP | 3.8569 |
| CLogS | -5.917 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 244.57 |
| Relative PSA | 0.27313 |
| PolarSurfaceArea | 83.12 |
| Druglikeness | -1.4452 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-phenyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)prop-2-enamide | 2 - (E)-3-phenyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)prop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off