PUBCHEM-ZINC03869286

MMsINC code: MMs03078407

• Type: Neutral
• Formula: C₃H₄O₅S
• SMILES: S(O)(=O)CC(=O)C(O)=O
• InChI: InChI=1/C3H4O5S/c4-2(3(5)6)1-9(7)8/h1H2,(H,5,6)(H,7,8)

Potential Energy
Epot(MMFF94)=21.8774 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.126 g/mol
• logS: -0.08776
• SlogP: -1.7039
• Reactive groups: 0

Topological Properties

• Globularity: 0.0368183
• Sterimol/B1: 2.39939
• Sterimol/B2: 2.57516
• Sterimol/B3: 2.61857
• Sterimol/B4: 3.80037
• Sterimol/L: 10.6413

Surface and Volume Properties

• Accessible surface: 287.081
• Positive charged surface: 154.347
• Negative charged surface: 132.734
• Volume: 104.25
• Hydrophobic surface: 38.9332
• Hydrophilic surface: 248.1478

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