[(E)-[amino(1,4-dithian-2-yl)methylidene]amino] 4-chlorobenzoate
Formula:C12H13N2O2ClS2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[amino(1,4-dithian-2-yl)methylidene]amino] 4-chlorobenzoate is a drug-like molecule.
| MolName | [(E)-[amino(1,4-dithian-2-yl)methylidene]amino] 4-chlorobenzoate |
| MolecularFormula | C12H13N2O2ClS2 |
| Smiles | N/C(/C1SCCSC1)=N/OC(c(cc1)ccc1Cl)=O |
| InChI | InChI=1S/C12H13ClN2O2S2/c13-9-3-1-8(2-4-9)12(16)17-15-11(14)10-7-18-5-6-19-10/h1-4,10H,5-7H2,(H2,14,15)/t10-/m0/s1 |
| InChIK | DJPRQMIFEXKNBI-JTQLQIEISA-N |
| TotalMolweight | 316.832 |
| Molweight | 316.832 |
| MonoisotopicMass | 316.010695 |
| CLogP | 2.467 |
| CLogS | -4.058 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 223.18 |
| Relative PSA | 0.37996 |
| PolarSurfaceArea | 115.28 |
| Druglikeness | -8.0364 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| StereoCon | racemate |
Click to Load Molecule:
1 - [(E)-[amino(1,4-dithian-2-yl)methylidene]amino] 4-chlorobenzoate | 2 - [(E)-[amino(1,4-dithian-2-yl)methylidene]amino] 4-chlorobenzoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off