ALFAAESAR-ZINC02558015

MMsINC code: MMs00023646

• Type: Ionized
• Formula: C₆H₄BrO₂S-
• 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)/p-1

Potential Energy
Epot(MMFF94)=17.8998 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 220.066 g/mol
• logS: -2.74634
• SlogP: 1.6871
• Reactive groups: 0

Topological Properties

• Globularity: 0.0609875
• Sterimol/B1: 2.50119
• Sterimol/B2: 3.08585
• Sterimol/B3: 3.08658
• Sterimol/B4: 5.10946
• Sterimol/L: 10.7646

Surface and Volume Properties

• Accessible surface: 332.354
• Positive charged surface: 108.697
• Negative charged surface: 223.656
• Volume: 148.25
• Hydrophobic surface: 260.038
• Hydrophilic surface: 72.316

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