ACROSORGANICS-ZINC03861350

MMsINC code: MMs00015860

• Type: Neutral
• Formula: C₂H₆O₃S
• SMILES: S(O)(=O)(=O)CC
• InChI: InChI=1/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)

Potential Energy
Epot(MMFF94)=-8.14592 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 110.133 g/mol
• logS: 0.0617
• SlogP: -0.6716
• Reactive groups: 0

Topological Properties

• Globularity: 0.183821
• Sterimol/B1: 2.63263
• Sterimol/B2: 3.01086
• Sterimol/B3: 3.04616
• Sterimol/B4: 3.04797
• Sterimol/L: 8.44648

Surface and Volume Properties

• Accessible surface: 245.202
• Positive charged surface: 126.706
• Negative charged surface: 118.496
• Volume: 83.75
• Hydrophobic surface: 100.647
• Hydrophilic surface: 144.555

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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