N'-[1-(3-nitrophenyl)ethenyl]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide
Formula:C26H23N5O4S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
N'-[1-(3-nitrophenyl)ethenyl]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide is not a drug-like molecule.
| MolName | N'-[1-(3-nitrophenyl)ethenyl]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide |
| MolecularFormula | C26H23N5O4S2 |
| Smiles | C=C(c1cc([N+]([O-])=O)ccc1)NNC(CSC(N1c2ccccc2)=Nc(sc2c3CCCC2)c3C1=O)=O |
| InChI | InChI=1S/C26H23N5O4S2/c1-16(17-8-7-11-19(14-17)31(34)35)28-29-22(32)15-36-26-27-24-23(20-12-5-6-13-21(20)37-24)25(33)30(26)18-9-3-2-4-10-18/h2-4,7-11,14,28H,1,5-6,12-13,15H2,(H,29,32) |
| InChIK | ADJAGGBCYBITMI-UHFFFAOYSA-N |
| TotalMolweight | 533.632 |
| Molweight | 533.632 |
| MonoisotopicMass | 533.119145 |
| CLogP | 3.4306 |
| CLogS | -7.751 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 386.12 |
| Relative PSA | 0.34272 |
| PolarSurfaceArea | 173.16 |
| Druglikeness | -7.0628 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.48649 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N'-[1-(3-nitrophenyl)ethenyl]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide | 2 - N'-[1-(3-nitrophenyl)ethenyl]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off