MMsINC Database Search


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MMsINC code: MMs02308229

Type: Neutral
Formula: C₁₁H₈O₆S

SMILES:

S(O)(=O)(=O)c1c2cc(O)c(cc2ccc1)C(O)=O

InChI:

InChI=1/C11H8O6S/c12-9-5-7-6(4-8(9)11(13)14)2-1-3-10(7)18(15,16)17/h1-5,12H,(H,13,14)(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4282 kcal/mol

Physical Properties
Molecular Weight: 268.245 g/mol	logS: -2.92028	SlogP: 0.9246	Reactive groups: 0

Topological Properties
Globularity: 0.0197794	Sterimol/B1: 2.35551	Sterimol/B2: 2.44814	Sterimol/B3: 3.39943
Sterimol/B4: 6.83348	Sterimol/L: 12.9147

Surface and Volume Properties
Accessible surface: 420.867	Positive charged surface: 195.462	Negative charged surface: 214.333	Volume: 206.375
Hydrophobic surface: 176.118	Hydrophilic surface: 244.749

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

Ions/Tautomers related molecules

MMs02308230
NCID-ZINC01672148