PUBCHEM-ZINC05159710

MMsINC code: MMs03215494

• Type: Neutral
• Formula: C₃H₆O₄S
• SMILES: S(O)(=O)(=O)CC(=O)C
• InChI: InChI=1/C3H6O4S/c1-3(4)2-8(5,6)7/h2H2,1H3,(H,5,6,7)

Potential Energy
Epot(MMFF94)=-10.6999 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 138.143 g/mol
• logS: 0.0502
• SlogP: -1.1025
• Reactive groups: 1

Topological Properties

• Globularity: 0.100284
• Sterimol/B1: 2.60671
• Sterimol/B2: 3.04664
• Sterimol/B3: 3.0477
• Sterimol/B4: 3.42351
• Sterimol/L: 9.53263

Surface and Volume Properties

• Accessible surface: 281.982
• Positive charged surface: 141.388
• Negative charged surface: 140.594
• Volume: 102.75
• Hydrophobic surface: 125.272
• Hydrophilic surface: 156.71

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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