PUBCHEM-ZINC03652617

MMsINC code: MMs03034548

• Type: Ionized
• Formula: C₅H₄O₅S-2
• SMILES: S(CC(=O)C(=O)[O-])CC(=O)[O-]
• InChI: InChI=1/C5H6O5S/c6-3(5(9)10)1-11-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/p-2

Potential Energy
Epot(MMFF94)=59.4259 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 176.148 g/mol
• logS: -1.42635
• SlogP: -3.2115
• Reactive groups: 0

Topological Properties

• Globularity: 0.0557167
• Sterimol/B1: 2.9491
• Sterimol/B2: 2.95602
• Sterimol/B3: 3.08623
• Sterimol/B4: 3.7588
• Sterimol/L: 11.9266

Surface and Volume Properties

• Accessible surface: 331.589
• Positive charged surface: 116.627
• Negative charged surface: 214.962
• Volume: 132.375
• Hydrophobic surface: 68.9621
• Hydrophilic surface: 262.6269

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