(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-3-phenylimidazol-4-one
Formula:C25H17N3O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-3-phenylimidazol-4-one is a drug-like molecule.
| MolName | (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-3-phenylimidazol-4-one |
| MolecularFormula | C25H17N3O6S |
| Smiles | [O-][N+](c1cccc(C(CSC(N(C2=O)c3ccccc3)=N/C2=C\c(cc2)cc3c2OCO3)=O)c1)=O |
| InChI | InChI=1S/C25H17N3O6S/c29-21(17-5-4-8-19(13-17)28(31)32)14-35-25-26-20(24(30)27(25)18-6-2-1-3-7-18)11-16-9-10-22-23(12-16)34-15-33-22/h1-13H,14-15H2 |
| InChIK | AVLIBNQYKXKTJC-UHFFFAOYSA-N |
| TotalMolweight | 487.491 |
| Molweight | 487.491 |
| MonoisotopicMass | 487.083807 |
| CLogP | 3.4141 |
| CLogS | -7.623 |
| H Acceptors | 9 |
| TotalSurfaceArea | 347.94 |
| Relative PSA | 0.31342 |
| PolarSurfaceArea | 139.32 |
| Druglikeness | -1.2667 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.48571 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-3-phenylimidazol-4-one | 2 - (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-3-phenylimidazol-4-one
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