NCID-ZINC01729188

MMsINC code: MMs02352319

• Type: Ionized
• Formula: C₆H₄BrO₃S-
• SMILES: Brc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1/C6H5BrO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)/p-1

Potential Energy
Epot(MMFF94)=26.3684 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 236.065 g/mol
• logS: -2.59686
• SlogP: 1.3532
• Reactive groups: 0

Topological Properties

• Globularity: 0.0490687
• Sterimol/B1: 2.42812
• Sterimol/B2: 2.54053
• Sterimol/B3: 3.2236
• Sterimol/B4: 4.86254
• Sterimol/L: 10.7625

Surface and Volume Properties

• Accessible surface: 340.135
• Positive charged surface: 76.9267
• Negative charged surface: 263.209
• Volume: 151.125
• Hydrophobic surface: 225.969
• Hydrophilic surface: 114.166

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