(6E)-6-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylidene]-2-benzyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C29H21N5O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(6E)-6-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylidene]-2-benzyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is not a drug-like molecule.
| MolName | (6E)-6-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylidene]-2-benzyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C29H21N5O3S |
| Smiles | N=C(/C1=C\c2cn(Cc(cc3)cc4c3OCO4)c3c2cccc3)N2N=C(Cc3ccccc3)SC2=NC1=O |
| InChI | InChI=1S/C29H21N5O3S/c30-27-22(28(35)31-29-34(27)32-26(38-29)13-18-6-2-1-3-7-18)14-20-16-33(23-9-5-4-8-21(20)23)15-19-10-11-24-25(12-19)37-17-36-24/h1-12,14,16,30H,13,15,17H2 |
| InChIK | XMGZSZYATWHIPI-UHFFFAOYSA-N |
| TotalMolweight | 519.584 |
| Molweight | 519.584 |
| MonoisotopicMass | 519.13651 |
| CLogP | 3.6432 |
| CLogS | -4.66 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 373.86 |
| Relative PSA | 0.26633 |
| PolarSurfaceArea | 117.57 |
| Druglikeness | 6.257 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.52632 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 7 |
| Small Rings | 7 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6E)-6-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylidene]-2-benzyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6E)-6-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylidene]-2-benzyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off