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MMsINC code: MMs02659220

Type: Neutral
Formula: C₉H₁₀O₅S

SMILES:

S(=O)(=O)(C)c1ccc(OCC(O)=O)cc1

InChI:

InChI=1/C9H10O5S/c1-15(12,13)8-4-2-7(3-5-8)14-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2824 kcal/mol

Physical Properties
Molecular Weight: 230.24 g/mol	logS: -1.57179	SlogP: 0.5535	Reactive groups: 0

Topological Properties
Globularity: 0.0498531	Sterimol/B1: 2.08422	Sterimol/B2: 3.00013	Sterimol/B3: 4.23735
Sterimol/B4: 4.56475	Sterimol/L: 14.4296

Surface and Volume Properties
Accessible surface: 412.93	Positive charged surface: 216.201	Negative charged surface: 196.729	Volume: 189.875
Hydrophobic surface: 234.784	Hydrophilic surface: 178.146

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02659221
PUBCHEM-ZINC00340920