ALFAAESAR-ZINC02558015

MMsINC code: MMs00023645

• Type: Neutral
• Formula: C₆H₅BrO₂S
• SMILES: Brc1ccc(S(O)=O)cc1
• InChI: InChI=1/C6H5BrO2S/c7-5-1-3-6(4-2-5)10(8)9/h1-4H,(H,8,9)

Potential Energy
Epot(MMFF94)=32.3479 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 221.074 g/mol
• logS: -2.67482
• SlogP: 1.464
• Reactive groups: 0

Topological Properties

• Globularity: 0.0418719
• Sterimol/B1: 2.32254
• Sterimol/B2: 2.51489
• Sterimol/B3: 3.22478
• Sterimol/B4: 5.15372
• Sterimol/L: 11.3308

Surface and Volume Properties

• Accessible surface: 339.858
• Positive charged surface: 134.503
• Negative charged surface: 205.355
• Volume: 148.625
• Hydrophobic surface: 231.481
• Hydrophilic surface: 108.377

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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