NCID-ZINC01726637

MMsINC code: MMs02350350

• Type: Ionized
• Formula: C₄H₆O₅S-2
• 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)/p-2

Potential Energy
Epot(MMFF94)=22.4378 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 166.153 g/mol
• logS: -0.59332
• SlogP: -1.9399
• Reactive groups: 0

Topological Properties

• Globularity: 0.862779
• Sterimol/B1: 2.38554
• Sterimol/B2: 2.78478
• Sterimol/B3: 4.52943
• Sterimol/B4: 4.92563
• Sterimol/L: 7.37096

Surface and Volume Properties

• Accessible surface: 289.831
• Positive charged surface: 107.147
• Negative charged surface: 182.684
• Volume: 121.25
• Hydrophobic surface: 88.1752
• Hydrophilic surface: 201.6558

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 5
• 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