(2S)-2-[4-[(Z)-[1-(3-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
Formula:C20H15N2O5ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(2S)-2-[4-[(Z)-[1-(3-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid is a drug-like molecule.
| MolName | (2S)-2-[4-[(Z)-[1-(3-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid |
| MolecularFormula | C20H15N2O5ClS |
| Smiles | C[C@@H](C(O)=O)Oc1ccc(/C=C(/C(NC(N2c3cccc(Cl)c3)=S)=O)\C2=O)cc1 |
| InChI | InChI=1S/C20H15ClN2O5S/c1-11(19(26)27)28-15-7-5-12(6-8-15)9-16-17(24)22-20(29)23(18(16)25)14-4-2-3-13(21)10-14/h2-11H,1H3,(H,26,27)(H,22,24,29)/t11-/m0/s1 |
| InChIK | MEVWASZAEAZSCU-NSHDSACASA-N |
| TotalMolweight | 430.867 |
| Molweight | 430.867 |
| MonoisotopicMass | 430.03902 |
| CLogP | 2.5412 |
| CLogS | -4.878 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 308.48 |
| Relative PSA | 0.34112 |
| PolarSurfaceArea | 128.03 |
| Druglikeness | 3.5104 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; thio-amide/urea |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (2S)-2-[4-[(Z)-[1-(3-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid | 2 - (2S)-2-[4-[(Z)-[1-(3-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
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