[(E)-[1-amino-3-(4-chlorophenyl)sulfonylpropylidene]amino] 4-nitrobenzoate
Molecular Formula : C16H14N3O6ClS | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |[(E)-[1-amino-3-(4-chlorophenyl)sulfonylpropylidene]amino] 4-nitrobenzoate is a drug-like molecule.
MolName : [(E)-[1-amino-3-(4-chlorophenyl)sulfonylpropylidene]amino] 4-nitrobenzoate |
MolecularFormula : C16H14N3O6ClS |
Smiles : N/C(/CCS(c(cc1)ccc1Cl)(=O)=O)=N/OC(c(cc1)ccc1[N+]([O-])=O)=O |
InChI : InChI=1S/C16H14ClN3O6S/c17-12-3-7-14(8-4-12)27(24,25)10-9-15(18)19-26-16(21)11-1-5-13(6-2-11)20(22)23/h1-8H,9-10H2,(H2,18,19) |
InChIK : KLMCPEWIIJKPTQ-UHFFFAOYSA-N |
TotalMolweight : 411.821 |
Molweight : 411.821 |
MonoisotopicMass : 411.029184 |
CLogP : 1.9485 |
CLogS : -5.113 |
H Acceptors : 9 |
H Donors : 1 |
TotalSurfaceArea : 287.45 |
Relative PSA : 0.37857 |
PolarSurfaceArea : 153.02 |
Druglikeness : -18.912 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.66667 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
Rotatable Bond : 8 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 5 |
Symmetricatoms : 5 |
AcidicOxygens : 1 |
StereoCon : |