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MMsINC code: MMs03494568

Type: Neutral
Formula: C₈H₁₀O₅S

SMILES:

S(O)(=O)(=O)C(O)c1cc(OC)ccc1

InChI:

InChI=1/C8H10O5S/c1-13-7-4-2-3-6(5-7)8(9)14(10,11)12/h2-5,8-9H,1H3,(H,10,11,12)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6993 kcal/mol

Physical Properties
Molecular Weight: 218.229 g/mol	logS: -1.10756	SlogP: 0.1037	Reactive groups: 0

Topological Properties
Globularity: 0.0824731	Sterimol/B1: 2.76856	Sterimol/B2: 3.51252	Sterimol/B3: 3.78106
Sterimol/B4: 5.00737	Sterimol/L: 12.7507

Surface and Volume Properties
Accessible surface: 387.008	Positive charged surface: 217.79	Negative charged surface: 169.218	Volume: 176.75
Hydrophobic surface: 222.073	Hydrophilic surface: 164.935

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03494569
PUBCHEM-ZINC06019075