(7E)-7-benzylidene-4-(4-nitrophenyl)-9-phenyl-2-thiophen-2-yl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
Formula:C27H18N4O3S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(7E)-7-benzylidene-4-(4-nitrophenyl)-9-phenyl-2-thiophen-2-yl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one is not a drug-like molecule.
| MolName | (7E)-7-benzylidene-4-(4-nitrophenyl)-9-phenyl-2-thiophen-2-yl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one |
| MolecularFormula | C27H18N4O3S3 |
| Smiles | [O-][N+](c(cc1)ccc1N1N=C(c2cccs2)SC1(N(C1=O)c2ccccc2)S/C1=C/c1ccccc1)=O |
| InChI | InChI=1S/C27H18N4O3S3/c32-26-24(18-19-8-3-1-4-9-19)36-27(29(26)20-10-5-2-6-11-20)30(21-13-15-22(16-14-21)31(33)34)28-25(37-27)23-12-7-17-35-23/h1-18H/t27-/m0/s1 |
| InChIK | PSPQSKYDILSWKF-MHZLTWQESA-N |
| TotalMolweight | 542.663 |
| Molweight | 542.663 |
| MonoisotopicMass | 542.054101 |
| CLogP | 7.4239 |
| CLogS | -4.26 |
| H Acceptors | 7 |
| TotalSurfaceArea | 376.57 |
| Relative PSA | 0.31179 |
| PolarSurfaceArea | 160.57 |
| Druglikeness | 0.35026 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.40541 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 4 |
| Symmetricatoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (7E)-7-benzylidene-4-(4-nitrophenyl)-9-phenyl-2-thiophen-2-yl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one | 2 - (7E)-7-benzylidene-4-(4-nitrophenyl)-9-phenyl-2-thiophen-2-yl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
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