ALFAAESAR-ZINC01674074

MMsINC code: MMs00021714

• Type: Neutral
• Formula: C₄H₈O₂S
• SMILES: S(CC(O)=O)CC
• InChI: InChI=1/C4H8O2S/c1-2-7-3-4(5)6/h2-3H2,1H3,(H,5,6)

Potential Energy
Epot(MMFF94)=11.7175 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 120.172 g/mol
• logS: -0.90547
• SlogP: 0.8241
• Reactive groups: 0

Topological Properties

• Globularity: 0.0485444
• Sterimol/B1: 2.37496
• Sterimol/B2: 2.37539
• Sterimol/B3: 2.92782
• Sterimol/B4: 2.9374
• Sterimol/L: 11.0367

Surface and Volume Properties

• Accessible surface: 296.588
• Positive charged surface: 193.465
• Negative charged surface: 103.124
• Volume: 112.25
• Hydrophobic surface: 143.876
• Hydrophilic surface: 152.712

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