ALFAAESAR-ZINC01531044

MMsINC code: MMs00021264

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

Potential Energy
Epot(MMFF94)=-2.21686 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 120.172 g/mol
• logS: -0.46018
• SlogP: 0.8241
• Reactive groups: 0

Topological Properties

• Globularity: 0.05304
• Sterimol/B1: 2.37479
• Sterimol/B2: 2.3757
• Sterimol/B3: 3.14045
• Sterimol/B4: 3.29431
• Sterimol/L: 10.9919

Surface and Volume Properties

• Accessible surface: 297.15
• Positive charged surface: 176.123
• Negative charged surface: 121.027
• Volume: 112.5
• Hydrophobic surface: 158.506
• Hydrophilic surface: 138.644

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