ALFAAESAR-ZINC05224278

MMsINC code: MMs00025311

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=12.1648 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: 0.120139
• Sterimol/B1: 2.63522
• Sterimol/B2: 2.68535
• Sterimol/B3: 3.38051
• Sterimol/B4: 3.95304
• Sterimol/L: 10.3081

Surface and Volume Properties

• Accessible surface: 299.146
• Positive charged surface: 149.548
• Negative charged surface: 149.598
• Volume: 117
• Hydrophobic surface: 51.7691
• Hydrophilic surface: 247.3769

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