ACROSORGANICS-ZINC04261812

MMsINC code: MMs00016892

• Type: Ionized
• Formula: C₂H₄BrO₃S-
• SMILES: BrCCS(=O)(=O)[O-]
• InChI: InChI=1/C2H5BrO3S/c3-1-2-7(4,5)6/h1-2H2,(H,4,5,6)/p-1

Potential Energy
Epot(MMFF94)=-0.850356 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 188.021 g/mol
• logS: -0.77614
• SlogP: -0.0735
• Reactive groups: 1

Topological Properties

• Globularity: 0.243707
• Sterimol/B1: 2.12821
• Sterimol/B2: 3.04255
• Sterimol/B3: 3.04374
• Sterimol/B4: 3.41106
• Sterimol/L: 9.3346

Surface and Volume Properties

• Accessible surface: 279.896
• Positive charged surface: 72.4104
• Negative charged surface: 207.486
• Volume: 107.5
• Hydrophobic surface: 69.5676
• Hydrophilic surface: 210.3284

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