MMsINC Database Search


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MMsINC code: MMs02179000

Type: Ionized
Formula: C₁₂H₈O₈S₂-2

SMILES:

S(=O)(=O)([O-])c1cc(O)c(cc1)-c1ccc(S(=O)(=O)[O-])cc1O

InChI:

InChI=1/C12H10O8S2/c13-11-5-7(21(15,16)17)1-3-9(11)10-4-2-8(6-12(10)14)22(18,19)20/h1-6,13-14H,(H,15,16,17)(H,18,19,20)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6807 kcal/mol

Physical Properties
Molecular Weight: 344.32 g/mol	logS: -3.33054	SlogP: 0.573	Reactive groups: 0

Topological Properties
Globularity: 0.0709301	Sterimol/B1: 2.27875	Sterimol/B2: 2.48049	Sterimol/B3: 3.83312
Sterimol/B4: 4.83325	Sterimol/L: 15.0235

Surface and Volume Properties
Accessible surface: 490.749	Positive charged surface: 146.548	Negative charged surface: 343.35	Volume: 249.625
Hydrophobic surface: 193.982	Hydrophilic surface: 296.767

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02178999
MDPI-ZINC03845657