ALFAAESAR-ZINC01728352

MMsINC code: MMs00022091

• Type: Neutral
• Formula: C₃H₇BrO₃S
• SMILES: BrCCCS(O)(=O)=O
• InChI: InChI=1/C3H7BrO3S/c4-2-1-3-8(5,6)7/h1-3H2,(H,5,6,7)

Potential Energy
Epot(MMFF94)=-6.24559 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 203.056 g/mol
• logS: -0.90639
• SlogP: 0.0935
• Reactive groups: 1

Topological Properties

• Globularity: 0.118344
• Sterimol/B1: 2.67126
• Sterimol/B2: 3.04585
• Sterimol/B3: 3.0473
• Sterimol/B4: 3.10376
• Sterimol/L: 11.0014

Surface and Volume Properties

• Accessible surface: 322.187
• Positive charged surface: 128.355
• Negative charged surface: 193.833
• Volume: 130.125
• Hydrophobic surface: 102.913
• Hydrophilic surface: 219.274

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