NCID-ZINC01759130

MMsINC code: MMs02366384

• Type: Ionized
• Formula: C₃H₄O₅S-2
• SMILES: S(=O)(=O)([O-])C(C(=O)[O-])C
• InChI: InChI=1/C3H6O5S/c1-2(3(4)5)9(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/p-2/t2-/m1/s1

Potential Energy
Epot(MMFF94)=13.5528 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.126 g/mol
• logS: -0.26611
• SlogP: -2.33
• Reactive groups: 0

Topological Properties

• Globularity: 0.392563
• Sterimol/B1: 2.47708
• Sterimol/B2: 2.93544
• Sterimol/B3: 3.46702
• Sterimol/B4: 5.17916
• Sterimol/L: 7.84347

Surface and Volume Properties

• Accessible surface: 271.406
• Positive charged surface: 86.7063
• Negative charged surface: 184.699
• Volume: 103
• Hydrophobic surface: 67.4589
• Hydrophilic surface: 203.9471

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 5
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1