ACROSORGANICS-ZINC01530534

MMsINC code: MMs00008925

• Type: Ionized
• Formula: C₇H₇O₃S-
• SMILES: S(=O)(=O)([O-])c1ccc(cc1)C
• InChI: InChI=1/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1

Potential Energy
Epot(MMFF94)=29.14 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.196 g/mol
• logS: -1.98039
• SlogP: 0.89912
• Reactive groups: 0

Topological Properties

• Globularity: 0.0466201
• Sterimol/B1: 2.52884
• Sterimol/B2: 3.23659
• Sterimol/B3: 3.64409
• Sterimol/B4: 3.64427
• Sterimol/L: 10.1964

Surface and Volume Properties

• Accessible surface: 333.993
• Positive charged surface: 132.839
• Negative charged surface: 201.154
• Volume: 142.5
• Hydrophobic surface: 219.835
• Hydrophilic surface: 114.158

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 3
• 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