NCID-ZINC01626913

MMsINC code: MMs02273240

• Type: Neutral
• Formula: C₅H₆O₅S
• SMILES: S(C(C(O)=O)C(O)=O)C(=O)C
• InChI: InChI=1/C5H6O5S/c1-2(6)11-3(4(7)8)5(9)10/h3H,1H3,(H,7,8)(H,9,10)

Potential Energy
Epot(MMFF94)=10.101 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 178.164 g/mol
• logS: -0.96877
• SlogP: -0.1961
• Reactive groups: 0

Topological Properties

• Globularity: 0.114927
• Sterimol/B1: 2.66939
• Sterimol/B2: 2.94659
• Sterimol/B3: 3.15915
• Sterimol/B4: 4.45923
• Sterimol/L: 10.6953

Surface and Volume Properties

• Accessible surface: 334.03
• Positive charged surface: 166.536
• Negative charged surface: 167.493
• Volume: 136
• Hydrophobic surface: 99.9779
• Hydrophilic surface: 234.0521

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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