PUBCHEM-ZINC06095418

MMsINC code: MMs03541494

• Type: Neutral
• Formula: C₆H₅BrO₃S
• 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)

Potential Energy
Epot(MMFF94)=17.0608 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 237.073 g/mol
• logS: -2.52534
• SlogP: 1.1301
• Reactive groups: 0

Topological Properties

• Globularity: 0.0474744
• Sterimol/B1: 2.47167
• Sterimol/B2: 2.47492
• Sterimol/B3: 3.33744
• Sterimol/B4: 6.43188
• Sterimol/L: 9.94718

Surface and Volume Properties

• Accessible surface: 339.221
• Positive charged surface: 113.222
• Negative charged surface: 225.999
• Volume: 152.625
• Hydrophobic surface: 230.685
• Hydrophilic surface: 108.536

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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