NCID-ZINC01759586

MMsINC code: MMs02366568

• Type: Neutral
• Formula: C₆H₁₂O₄S
• SMILES: S(O)(=O)(=O)CC(=O)C(C)(C)C
• InChI: InChI=1/C6H12O4S/c1-6(2,3)5(7)4-11(8,9)10/h4H2,1-3H3,(H,8,9,10)

Potential Energy
Epot(MMFF94)=3.25523 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 180.224 g/mol
• logS: -0.55511
• SlogP: -0.0763
• Reactive groups: 1

Topological Properties

• Globularity: 0.208476
• Sterimol/B1: 2.22896
• Sterimol/B2: 3.62403
• Sterimol/B3: 3.62428
• Sterimol/B4: 4.38297
• Sterimol/L: 10.8825

Surface and Volume Properties

• Accessible surface: 349.743
• Positive charged surface: 190.034
• Negative charged surface: 159.708
• Volume: 155.125
• Hydrophobic surface: 156.772
• Hydrophilic surface: 192.971

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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