NCID-ZINC01848385

MMsINC code: MMs02371339

• Type: Ionized
• Formula: C₃H₄O₅S-2
• SMILES: S(=O)(=O)([O-])CCC(=O)[O-]
• InChI: InChI=1/C3H6O5S/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H,6,7,8)/p-2

Potential Energy
Epot(MMFF94)=14.6226 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.126 g/mol
• logS: 0.17918
• SlogP: -2.3284
• Reactive groups: 0

Topological Properties

• Globularity: 0.148907
• Sterimol/B1: 2.30999
• Sterimol/B2: 3.04245
• Sterimol/B3: 3.04281
• Sterimol/B4: 3.69466
• Sterimol/L: 9.60181

Surface and Volume Properties

• Accessible surface: 278.359
• Positive charged surface: 90.0242
• Negative charged surface: 188.334
• Volume: 103.375
• Hydrophobic surface: 64.5211
• Hydrophilic surface: 213.8379

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