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MMsINC code: MMs02318278

Type: Ionized
Formula: C₁₁H₁₀O₅S₂-2

SMILES:

S(C(SCC(=O)[O-])c1ccccc1O)CC(=O)[O-]

InChI:

InChI=1/C11H12O5S2/c12-8-4-2-1-3-7(8)11(17-5-9(13)14)18-6-10(15)16/h1-4,11-12H,5-6H2,(H,13,14)(H,15,16)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9128 kcal/mol

Physical Properties
Molecular Weight: 286.328 g/mol	logS: -3.37356	SlogP: -0.5475	Reactive groups: 0

Topological Properties
Globularity: 0.112952	Sterimol/B1: 2.47026	Sterimol/B2: 3.25895	Sterimol/B3: 4.24798
Sterimol/B4: 8.02142	Sterimol/L: 12.3903

Surface and Volume Properties
Accessible surface: 451.666	Positive charged surface: 179.515	Negative charged surface: 272.151	Volume: 235.5
Hydrophobic surface: 221.159	Hydrophilic surface: 230.507

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs02318277
NCID-ZINC01685025