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MMsINC code: MMs00840059

Type: Neutral
Formula: C₉H₁₀O₄S

SMILES:

S(=O)(CCO)c1ccccc1C(O)=O

InChI:

InChI=1/C9H10O4S/c10-5-6-14(13)8-4-2-1-3-7(8)9(11)12/h1-4,10H,5-6H2,(H,11,12)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0605 kcal/mol

Physical Properties
Molecular Weight: 214.241 g/mol	logS: -1.44191	SlogP: 0.4847	Reactive groups: 0

Topological Properties
Globularity: 0.0782139	Sterimol/B1: 2.43482	Sterimol/B2: 3.54946	Sterimol/B3: 3.87192
Sterimol/B4: 5.87289	Sterimol/L: 12.2764

Surface and Volume Properties
Accessible surface: 385.264	Positive charged surface: 246.529	Negative charged surface: 138.735	Volume: 182.5
Hydrophobic surface: 221.602	Hydrophilic surface: 163.662

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00840060
CHEMDIV-ZINC00209180