ACROSORGANICS-ZINC03875755

MMsINC code: MMs00016253

• Type: Neutral
• Formula: C₂H₆O₄S
• SMILES: S(O)(=O)(=O)CCO
• InChI: InChI=1/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)

Potential Energy
Epot(MMFF94)=-9.33294 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 126.132 g/mol
• logS: 0.59145
• SlogP: -1.6992
• Reactive groups: 0

Topological Properties

• Globularity: 0.130789
• Sterimol/B1: 2.57047
• Sterimol/B2: 3.03704
• Sterimol/B3: 3.04621
• Sterimol/B4: 3.04694
• Sterimol/L: 9.36871

Surface and Volume Properties

• Accessible surface: 265.493
• Positive charged surface: 146.644
• Negative charged surface: 118.849
• Volume: 90.75
• Hydrophobic surface: 86.6598
• Hydrophilic surface: 178.8332

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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