MMsINC Database Search


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MMsINC code: MMs00021777

Type: Ionized
Formula: C₆H₄O₆S₂-2

SMILES:

S(=O)(=O)([O-])c1cc(S(=O)(=O)[O-])ccc1

InChI:

InChI=1/C6H6O6S2/c7-13(8,9)5-2-1-3-6(4-5)14(10,11)12/h1-4H,(H,7,8,9)(H,10,11,12)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.818 kcal/mol

Physical Properties
Molecular Weight: 236.224 g/mol	logS: -1.62806	SlogP: -0.5052	Reactive groups: 0

Topological Properties
Globularity: 0.0693182	Sterimol/B1: 2.57113	Sterimol/B2: 2.74265	Sterimol/B3: 3.21679
Sterimol/B4: 6.11397	Sterimol/L: 10.7863

Surface and Volume Properties
Accessible surface: 357.75	Positive charged surface: 72.6459	Negative charged surface: 285.104	Volume: 157.75
Hydrophobic surface: 129.272	Hydrophilic surface: 228.478

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 6	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:

MMs00021776
ALFAAESAR-ZINC01680423