ACROSORGANICS-ZINC04261812

MMsINC code: MMs00016891

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

Potential Energy
Epot(MMFF94)=-11.9032 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 189.029 g/mol
• logS: -0.70462
• SlogP: -0.2966
• Reactive groups: 1

Topological Properties

• Globularity: 0.163237
• Sterimol/B1: 2.20392
• Sterimol/B2: 3.04672
• Sterimol/B3: 3.04742
• Sterimol/B4: 3.42185
• Sterimol/L: 9.87733

Surface and Volume Properties

• Accessible surface: 289.58
• Positive charged surface: 100.294
• Negative charged surface: 189.286
• Volume: 110.25
• Hydrophobic surface: 71.421
• Hydrophilic surface: 218.159

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