MMsINC Database Search


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MMsINC code: MMs00009005

Type: Ionized
Formula: C₁₀H₆O₈S₂-2

SMILES:

S(=O)(=O)([O-])c1cc(O)c2c(c1)cc(S(=O)(=O)[O-])cc2O

InChI:

InChI=1/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5464 kcal/mol

Physical Properties
Molecular Weight: 318.282 g/mol	logS: -2.78204	SlogP: 0.0592	Reactive groups: 0

Topological Properties
Globularity: 0.0296897	Sterimol/B1: 3.21113	Sterimol/B2: 3.22398	Sterimol/B3: 3.39157
Sterimol/B4: 6.05373	Sterimol/L: 13.2626

Surface and Volume Properties
Accessible surface: 441.667	Positive charged surface: 118.382	Negative charged surface: 310.341	Volume: 218.25
Hydrophobic surface: 144.936	Hydrophilic surface: 296.731

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:

MMs00009004
ACROSORGANICS-ZINC01532215