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MMsINC code: MMs01820094

Type: Ionized
Formula: C₁₁H₈N₂O₆S-2

SMILES:

S(=O)(=O)([O-])c1cc(C)c(-n2nc(cc2O)C(=O)[O-])cc1

InChI:

InChI=1/C11H10N2O6S/c1-6-4-7(20(17,18)19)2-3-9(6)13-10(14)5-8(12-13)11(15)16/h2-5,14H,1H3,(H,15,16)(H,17,18,19)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1166 kcal/mol

Physical Properties
Molecular Weight: 296.259 g/mol	logS: -2.15293	SlogP: -0.84608	Reactive groups: 0

Topological Properties
Globularity: 0.0264893	Sterimol/B1: 2.27197	Sterimol/B2: 2.34246	Sterimol/B3: 3.65981
Sterimol/B4: 6.90838	Sterimol/L: 14.433

Surface and Volume Properties
Accessible surface: 458.918	Positive charged surface: 165.21	Negative charged surface: 293.708	Volume: 228.25
Hydrophobic surface: 208.863	Hydrophilic surface: 250.055

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 5	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:

MMs01820093
IBS-ZINC02270913