ALFAAESAR-ZINC00157049

MMsINC code: MMs00020270

• Type: Neutral
• Formula: C₆H₆BrNO₂S
• SMILES: Brc1ccccc1S(=O)(=O)N
• InChI: InChI=1/C6H6BrNO2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H2,8,9,10)

Potential Energy
Epot(MMFF94)=-0.444556 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: 0.0972931
• Sterimol/B1: 2.71271
• Sterimol/B2: 2.84823
• Sterimol/B3: 3.56221
• Sterimol/B4: 5.77765
• Sterimol/L: 9.96762

Surface and Volume Properties

• Accessible surface: 342.55
• Positive charged surface: 133.393
• Negative charged surface: 209.157
• Volume: 156.375
• Hydrophobic surface: 224.007
• Hydrophilic surface: 118.543

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