PUBCHEM-ZINC06292511

MMsINC code: MMs03659948

• Type: Ionized
• Formula: C₂H₃O₅S-
• SMILES: S(OCC(=O)[O-])(O)=O
• InChI: InChI=1/C2H4O5S/c3-2(4)1-7-8(5)6/h1H2,(H,3,4)(H,5,6)/p-1

Potential Energy
Epot(MMFF94)=0.475164 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 139.107 g/mol
• logS: -0.27142
• SlogP: -2.6761
• Reactive groups: 0

Topological Properties

• Globularity: 0.0939005
• Sterimol/B1: 2.55851
• Sterimol/B2: 2.79755
• Sterimol/B3: 2.94289
• Sterimol/B4: 3.80306
• Sterimol/L: 9.10516

Surface and Volume Properties

• Accessible surface: 267.609
• Positive charged surface: 119.77
• Negative charged surface: 147.839
• Volume: 92.625
• Hydrophobic surface: 41.3275
• Hydrophilic surface: 226.2815

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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