NCID-ZINC01726637

MMsINC code: MMs02350349

• Type: Neutral
• Formula: C₄H₈O₅S
• SMILES: S(O)(=O)(=O)C(C(O)=O)(C)C
• InChI: InChI=1/C4H8O5S/c1-4(2,3(5)6)10(7,8)9/h1-2H3,(H,5,6)(H,7,8,9)

Potential Energy
Epot(MMFF94)=-14.2881 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.169 g/mol
• logS: -0.26135
• SlogP: -0.8283
• Reactive groups: 0

Topological Properties

• Globularity: 0.444189
• Sterimol/B1: 2.17936
• Sterimol/B2: 2.37442
• Sterimol/B3: 4.77545
• Sterimol/B4: 4.87481
• Sterimol/L: 9.287

Surface and Volume Properties

• Accessible surface: 302.66
• Positive charged surface: 157.625
• Negative charged surface: 145.035
• Volume: 125.25
• Hydrophobic surface: 83.3784
• Hydrophilic surface: 219.2816

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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