ALFAAESAR-ZINC00161220

MMsINC code: MMs00020441

• Type: Ionized
• Formula: C₈H₇O₂S-
• SMILES: S(C)c1ccccc1C(=O)[O-]
• InChI: InChI=1/C8H8O2S/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=33.2058 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 167.208 g/mol
• logS: -2.63613
• SlogP: 0.772
• Reactive groups: 0

Topological Properties

• Globularity: 0.0858567
• Sterimol/B1: 2.20001
• Sterimol/B2: 3.39926
• Sterimol/B3: 3.73596
• Sterimol/B4: 5.54333
• Sterimol/L: 10.2991

Surface and Volume Properties

• Accessible surface: 338.372
• Positive charged surface: 144.975
• Negative charged surface: 193.397
• Volume: 153.25
• Hydrophobic surface: 223.151
• Hydrophilic surface: 115.221

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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