MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03293950

Type: Ionized
Formula: C₁₆H₁₁N₂O₆S-

SMILES:

S(=O)(=O)([O-])c1cc(N=Nc2ccc3c(cccc3O)c2O)c(O)cc1

InChI:

InChI=1/C16H12N2O6S/c19-14-3-1-2-11-10(14)5-6-12(16(11)21)17-18-13-8-9(25(22,23)24)4-7-15(13)20/h1-8,19-21H,(H,22,23,24)/p-1/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6355 kcal/mol

Physical Properties
Molecular Weight: 359.338 g/mol	logS: -4.1913	SlogP: 3.2761	Reactive groups: 0

Topological Properties
Globularity: 0.0851666	Sterimol/B1: 2.76944	Sterimol/B2: 3.56678	Sterimol/B3: 5.15474
Sterimol/B4: 5.47794	Sterimol/L: 17.3174

Surface and Volume Properties
Accessible surface: 557.883	Positive charged surface: 236.887	Negative charged surface: 310.182	Volume: 289.375
Hydrophobic surface: 329.038	Hydrophilic surface: 228.845

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 3	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03293949
PUBCHEM-ZINC05514329