N-[4-[[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide
Formula:C28H22N4O3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N-[4-[[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide is a drug-like molecule.
| MolName | N-[4-[[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide |
| MolecularFormula | C28H22N4O3S |
| Smiles | O=C(/C=C/c1cccc2ccccc12)NC(NNC(c(cc1)ccc1NC(c1ccccc1)=O)=O)=S |
| InChI | InChI=1S/C28H22N4O3S/c33-25(18-15-20-11-6-10-19-7-4-5-12-24(19)20)30-28(36)32-31-27(35)22-13-16-23(17-14-22)29-26(34)21-8-2-1-3-9-21/h1-18H,(H,29,34)(H,31,35)(H2,30,32,33,36) |
| InChIK | NNVDLJBPODSJRR-UHFFFAOYSA-N |
| TotalMolweight | 494.574 |
| Molweight | 494.574 |
| MonoisotopicMass | 494.141261 |
| CLogP | 4.4711 |
| CLogS | -7.343 |
| H Acceptors | 7 |
| H Donors | 4 |
| TotalSurfaceArea | 385.68 |
| Relative PSA | 0.29289 |
| PolarSurfaceArea | 131.42 |
| Druglikeness | 1.0812 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.63889 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 2 |
| StereoCon |
Click to Load Molecule:
1 - N-[4-[[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide | 2 - N-[4-[[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off