ALFAAESAR-ZINC01562016

MMsINC code: MMs00021297

• Type: Neutral
• Formula: C₇H₈O₃S
• SMILES: S(O)(=O)(=O)c1cc(ccc1)C
• InChI: InChI=1/C7H8O3S/c1-6-3-2-4-7(5-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)

Potential Energy
Epot(MMFF94)=15.1288 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.204 g/mol
• logS: -1.90887
• SlogP: 0.67602
• Reactive groups: 0

Topological Properties

• Globularity: 0.0599081
• Sterimol/B1: 2.43114
• Sterimol/B2: 2.78551
• Sterimol/B3: 2.81287
• Sterimol/B4: 5.72983
• Sterimol/L: 10.1917

Surface and Volume Properties

• Accessible surface: 339.728
• Positive charged surface: 155.787
• Negative charged surface: 183.941
• Volume: 145.5
• Hydrophobic surface: 217.348
• Hydrophilic surface: 122.38

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