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MMsINC code: MMs03541205

Type: Ionized
Formula: C₁₆H₁₁N₂O₆S-

SMILES:

S(=O)(=O)([O-])c1cc2c(cc(O)cc2)c(O)c1N=Nc1ccccc1O

InChI:

InChI=1/C16H12N2O6S/c19-10-6-5-9-7-14(25(22,23)24)15(16(21)11(9)8-10)18-17-12-3-1-2-4-13(12)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)=60.1711 kcal/mol

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

Topological Properties
Globularity: 0.0274088	Sterimol/B1: 2.45742	Sterimol/B2: 3.61832	Sterimol/B3: 5.07985
Sterimol/B4: 5.39126	Sterimol/L: 16.2791

Surface and Volume Properties
Accessible surface: 535.055	Positive charged surface: 229.924	Negative charged surface: 292.647	Volume: 292
Hydrophobic surface: 328.054	Hydrophilic surface: 207.001

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

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Parent related molecule:

MMs03541204
PUBCHEM-ZINC06095144