3-[3-[(E)-N'-[(Z)-(3-nitrophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
Formula:C19H15N5O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[3-[(E)-N'-[(Z)-(3-nitrophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid is not a drug-like molecule.
| MolName | 3-[3-[(E)-N'-[(Z)-(3-nitrophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid |
| MolecularFormula | C19H15N5O6S |
| Smiles | N/C(/SC(CC(N1c2cc(C(O)=O)ccc2)=O)C1=O)=N\N=C/c1cc([N+]([O-])=O)ccc1 |
| InChI | InChI=1S/C19H15N5O6S/c20-19(22-21-10-11-3-1-6-14(7-11)24(29)30)31-15-9-16(25)23(17(15)26)13-5-2-4-12(8-13)18(27)28/h1-8,10,15H,9H2,(H2,20,22)(H,27,28)/t15-/m0/s1 |
| InChIK | WZBYGFUKZSVZSY-HNNXBMFYSA-N |
| TotalMolweight | 441.423 |
| Molweight | 441.423 |
| MonoisotopicMass | 441.074305 |
| CLogP | 2.2637 |
| CLogS | -5.484 |
| H Acceptors | 11 |
| H Donors | 2 |
| TotalSurfaceArea | 313.09 |
| Relative PSA | 0.45345 |
| PolarSurfaceArea | 196.54 |
| Druglikeness | 0.95369 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; dimethylene-hydrazine; imine/hydrazone of aldehyde |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 3-[3-[(E)-N'-[(Z)-(3-nitrophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid | 2 - 3-[3-[(E)-N'-[(Z)-(3-nitrophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off