PUBCHEM-ZINC06761563

MMsINC code: MMs03854898

• Type: Neutral
• Formula: C₂H₄O₄S
• SMILES: S(OC(=O)C)(O)=O
• InChI: InChI=1/C2H4O4S/c1-2(3)6-7(4)5/h1H3,(H,4,5)

Potential Energy
Epot(MMFF94)=6.11536 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 124.116 g/mol
• logS: -0.28802
• SlogP: -0.8795
• Reactive groups: 0

Topological Properties

• Globularity: 0.0521
• Sterimol/B1: 2.33629
• Sterimol/B2: 2.47655
• Sterimol/B3: 2.50674
• Sterimol/B4: 3.48934
• Sterimol/L: 9.26718

Surface and Volume Properties

• Accessible surface: 259.111
• Positive charged surface: 136.485
• Negative charged surface: 122.626
• Volume: 86.125
• Hydrophobic surface: 89.8048
• Hydrophilic surface: 169.3062

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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