ALFAAESAR-ZINC00042559

MMsINC code: MMs00019284

• Type: Ionized
• Formula: C₅H₂BrO₂S-
• SMILES: Brc1sc(cc1)C(=O)[O-]
• InChI: InChI=1/C5H3BrO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=13.3075 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 206.039 g/mol
• logS: -2.82305
• SlogP: 0.8741
• Reactive groups: 0

Topological Properties

• Globularity: 1.87637e-08
• Sterimol/B1: 2.18489
• Sterimol/B2: 2.18511
• Sterimol/B3: 2.45794
• Sterimol/B4: 4.73688
• Sterimol/L: 10.231

Surface and Volume Properties

• Accessible surface: 307.472
• Positive charged surface: 64.2195
• Negative charged surface: 243.253
• Volume: 130
• Hydrophobic surface: 217.164
• Hydrophilic surface: 90.308

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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