PUBCHEM-ZINC06095418

MMsINC code: MMs03541495

• Type: Ionized
• Formula: C₆H₄BrO₃S-
• SMILES: Brc1ccccc1S(=O)(=O)[O-]
• InChI: InChI=1/C6H5BrO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H,8,9,10)/p-1

Potential Energy
Epot(MMFF94)=25.9048 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: 0.0533476
• Sterimol/B1: 2.47028
• Sterimol/B2: 3.05094
• Sterimol/B3: 3.05135
• Sterimol/B4: 6.26588
• Sterimol/L: 9.33732

Surface and Volume Properties

• Accessible surface: 334.826
• Positive charged surface: 86.4747
• Negative charged surface: 248.352
• Volume: 152.75
• Hydrophobic surface: 231.306
• Hydrophilic surface: 103.52

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