NCID-ZINC01626913

MMsINC code: MMs02273241

• Type: Ionized
• Formula: C₅H₄O₅S-2
• 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)/p-2

Potential Energy
Epot(MMFF94)=35.1327 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 176.148 g/mol
• logS: -1.48967
• SlogP: -2.8655
• Reactive groups: 0

Topological Properties

• Globularity: 0.158767
• Sterimol/B1: 2.99562
• Sterimol/B2: 3.38202
• Sterimol/B3: 3.5263
• Sterimol/B4: 3.66223
• Sterimol/L: 9.90006

Surface and Volume Properties

• Accessible surface: 312.455
• Positive charged surface: 96.7244
• Negative charged surface: 215.731
• Volume: 131.5
• Hydrophobic surface: 86.3454
• Hydrophilic surface: 226.1096

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 4
• 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