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MMsINC code: MMs00317721

Type: Neutral
Formula: C₉H₁₀O₄S

SMILES:

S(=O)(=O)(CC)c1ccccc1C(O)=O

InChI:

InChI=1/C9H10O4S/c1-2-14(12,13)8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1615 kcal/mol

Physical Properties
Molecular Weight: 214.241 g/mol	logS: -1.82218	SlogP: 1.1784	Reactive groups: 0

Topological Properties
Globularity: 0.0866496	Sterimol/B1: 2.62524	Sterimol/B2: 3.81572	Sterimol/B3: 4.08469
Sterimol/B4: 5.5107	Sterimol/L: 11.3469

Surface and Volume Properties
Accessible surface: 373.221	Positive charged surface: 201.741	Negative charged surface: 171.48	Volume: 179.75
Hydrophobic surface: 230.848	Hydrophilic surface: 142.373

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs00317722
ASINEX-ZINC04206494