ALFAAESAR-ZINC04369096

MMsINC code: MMs00024788

• Type: Neutral
• Formula: C₆H₆BrNO₂S
• SMILES: Brc1ccc(S(=O)(=O)N)cc1
• InChI: InChI=1/C6H6BrNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)

Potential Energy
Epot(MMFF94)=-2.77807 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 236.089 g/mol
• logS: -2.70188
• SlogP: 1.0965
• Reactive groups: 0

Topological Properties

• Globularity: 0.0999169
• Sterimol/B1: 2.42342
• Sterimol/B2: 2.81961
• Sterimol/B3: 3.15193
• Sterimol/B4: 4.82968
• Sterimol/L: 11.4193

Surface and Volume Properties

• Accessible surface: 354.701
• Positive charged surface: 126.431
• Negative charged surface: 228.269
• Volume: 160.5
• Hydrophobic surface: 223.639
• Hydrophilic surface: 131.062

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