CHEMBLOCK-ZINC04753673

MMsINC code: MMs00577279

• Type: Neutral
• Formula: C₆H₁₂O₄S
• SMILES: S(=O)(=O)(CCCC)CC(O)=O
• InChI: InChI=1/C6H12O4S/c1-2-3-4-11(9,10)5-6(7)8/h2-5H2,1H3,(H,7,8)

Potential Energy
Epot(MMFF94)=-9.76429 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 180.224 g/mol
• logS: -0.74175
• SlogP: 0.2859
• Reactive groups: 0

Topological Properties

• Globularity: 0.0506354
• Sterimol/B1: 2.90699
• Sterimol/B2: 2.94622
• Sterimol/B3: 3.03506
• Sterimol/B4: 3.03608
• Sterimol/L: 13.5313

Surface and Volume Properties

• Accessible surface: 371.29
• Positive charged surface: 229.92
• Negative charged surface: 141.37
• Volume: 155.25
• Hydrophobic surface: 193.944
• Hydrophilic surface: 177.346

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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