PUBCHEM-ZINC06292511

MMsINC code: MMs03659947

• Type: Neutral
• Formula: C₂H₄O₅S
• SMILES: S(OCC(O)=O)(O)=O
• InChI: InChI=1/C2H4O5S/c3-2(4)1-7-8(5)6/h1H2,(H,3,4)(H,5,6)

Potential Energy
Epot(MMFF94)=7.20254 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.115 g/mol
• logS: -0.01097
• SlogP: -1.3414
• Reactive groups: 0

Topological Properties

• Globularity: 0.0450408
• Sterimol/B1: 2.38041
• Sterimol/B2: 2.49909
• Sterimol/B3: 2.83201
• Sterimol/B4: 3.70035
• Sterimol/L: 10.2491

Surface and Volume Properties

• Accessible surface: 274.147
• Positive charged surface: 152.498
• Negative charged surface: 121.649
• Volume: 93
• Hydrophobic surface: 41.9974
• Hydrophilic surface: 232.1496

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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