ALFAAESAR-ZINC05224274

MMsINC code: MMs00025309

• Type: Neutral
• Formula: C₄H₆O₄S
• SMILES: S=C(O)C(O)CC(O)=O
• InChI: InChI=1/C4H6O4S/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1

Potential Energy
Epot(MMFF94)=12.4727 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.154 g/mol
• logS: -0.51488
• SlogP: -0.2926
• Reactive groups: 0

Topological Properties

• Globularity: 0.116911
• Sterimol/B1: 2.61428
• Sterimol/B2: 2.64787
• Sterimol/B3: 3.36435
• Sterimol/B4: 3.97227
• Sterimol/L: 10.3545

Surface and Volume Properties

• Accessible surface: 300.966
• Positive charged surface: 151.931
• Negative charged surface: 149.035
• Volume: 117.25
• Hydrophobic surface: 52.0381
• Hydrophilic surface: 248.9279

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1