(E)-3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)sulfanylphenyl]prop-2-enamide
Formula:C21H15N3O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)sulfanylphenyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)sulfanylphenyl]prop-2-enamide |
| MolecularFormula | C21H15N3O5S |
| Smiles | [O-][N+](c(cc1)ccc1Sc(cc1)ccc1NC(/C=C/c1cc([N+]([O-])=O)ccc1)=O)=O |
| InChI | InChI=1S/C21H15N3O5S/c25-21(13-4-15-2-1-3-18(14-15)24(28)29)22-16-5-9-19(10-6-16)30-20-11-7-17(8-12-20)23(26)27/h1-14H,(H,22,25) |
| InChIK | NTXWBCSNIIWIKF-UHFFFAOYSA-N |
| TotalMolweight | 421.432 |
| Molweight | 421.432 |
| MonoisotopicMass | 421.073242 |
| CLogP | 3.1142 |
| CLogS | -6.204 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 313.32 |
| Relative PSA | 0.32819 |
| PolarSurfaceArea | 146.04 |
| Druglikeness | -5.105 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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