ALFAAESAR-ZINC00134683

MMsINC code: MMs00019779

• Type: Neutral
• Formula: C₅H₂Br₂O₂S
• 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)

Potential Energy
Epot(MMFF94)=7.9771 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 285.943 g/mol
• logS: -3.65299
• SlogP: 2.9713
• Reactive groups: 0

Topological Properties

• Globularity: 2.43155e-07
• Sterimol/B1: 2.18328
• Sterimol/B2: 2.18672
• Sterimol/B3: 2.82962
• Sterimol/B4: 4.92087
• Sterimol/L: 10.676

Surface and Volume Properties

• Accessible surface: 349.763
• Positive charged surface: 73.4453
• Negative charged surface: 276.318
• Volume: 159.5
• Hydrophobic surface: 249.434
• Hydrophilic surface: 100.329

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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