ALFAAESAR-ZINC01728352

MMsINC code: MMs00022092

• Type: Ionized
• Formula: C₃H₆BrO₃S-
• SMILES: BrCCCS(=O)(=O)[O-]
• InChI: InChI=1/C3H7BrO3S/c4-2-1-3-8(5,6)7/h1-3H2,(H,5,6,7)/p-1

Potential Energy
Epot(MMFF94)=5.75045 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 202.048 g/mol
• logS: -0.97791
• SlogP: 0.3166
• Reactive groups: 1

Topological Properties

• Globularity: 0.159293
• Sterimol/B1: 2.72798
• Sterimol/B2: 3.04265
• Sterimol/B3: 3.04543
• Sterimol/B4: 3.15234
• Sterimol/L: 10.4384

Surface and Volume Properties

• Accessible surface: 312.468
• Positive charged surface: 101.395
• Negative charged surface: 211.073
• Volume: 126.75
• Hydrophobic surface: 102.006
• Hydrophilic surface: 210.462

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 3
• 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