ALFAAESAR-ZINC00134683

MMsINC code: MMs00019780

• Type: Ionized
• Formula: C₅HBr₂O₂S-
• SMILES: Brc1cc(sc1Br)C(=O)[O-]
• InChI: InChI=1/C5H2Br2O2S/c6-2-1-3(5(8)9)10-4(2)7/h1H,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=13.1813 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 284.935 g/mol
• logS: -3.91344
• SlogP: 1.6366
• Reactive groups: 0

Topological Properties

• Globularity: 1.02257e-08
• Sterimol/B1: 2.1843
• Sterimol/B2: 2.1857
• Sterimol/B3: 3.17968
• Sterimol/B4: 4.75602
• Sterimol/L: 10.1118

Surface and Volume Properties

• Accessible surface: 340.67
• Positive charged surface: 45.6916
• Negative charged surface: 294.979
• Volume: 159
• Hydrophobic surface: 250.363
• Hydrophilic surface: 90.307

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