PUBCHEM-ZINC05158061

MMsINC code: MMs03214388

• Type: Neutral
• Formula: C₈H₈O₃S
• SMILES: S(O)(=O)(=O)c1ccccc1C=C
• InChI: InChI=1/C8H8O3S/c1-2-7-5-3-4-6-8(7)12(9,10)11/h2-6H,1H2,(H,9,10,11)

Potential Energy
Epot(MMFF94)=35.7906 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 184.215 g/mol
• logS: -2.21819
• SlogP: 1.0106
• Reactive groups: 0

Topological Properties

• Globularity: 0.0418147
• Sterimol/B1: 2.45026
• Sterimol/B2: 2.528
• Sterimol/B3: 3.35527
• Sterimol/B4: 6.97774
• Sterimol/L: 9.80301

Surface and Volume Properties

• Accessible surface: 348.911
• Positive charged surface: 147.784
• Negative charged surface: 201.128
• Volume: 157.5
• Hydrophobic surface: 199.783
• Hydrophilic surface: 149.128

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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