PUBCHEM-ZINC05921825

MMsINC code: MMs03444182

• Type: Neutral
• Formula: C₅H₈O₃S
• SMILES: S(CC(=O)C(O)=O)CC
• InChI: InChI=1/C5H8O3S/c1-2-9-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)

Potential Energy
Epot(MMFF94)=26.7783 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.182 g/mol
• logS: -1.23682
• SlogP: 0.3932
• Reactive groups: 0

Topological Properties

• Globularity: 0.0323661
• Sterimol/B1: 2.37528
• Sterimol/B2: 2.37592
• Sterimol/B3: 3.14665
• Sterimol/B4: 3.4068
• Sterimol/L: 12.3311

Surface and Volume Properties

• Accessible surface: 331.57
• Positive charged surface: 198.289
• Negative charged surface: 133.281
• Volume: 128.875
• Hydrophobic surface: 136.061
• Hydrophilic surface: 195.509

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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