PUBCHEM-ZINC01532281

MMsINC code: MMs02813568

• Type: Ionized
• Formula: C₅H₉O₄S₂-
• SMILES: S(CC(=O)C)CCS(=O)(=O)[O-]
• InChI: InChI=1/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)/p-1

Potential Energy
Epot(MMFF94)=13.2499 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 197.255 g/mol
• logS: -1.0132
• SlogP: -0.1462
• Reactive groups: 1

Topological Properties

• Globularity: 0.0694086
• Sterimol/B1: 2.27996
• Sterimol/B2: 3.21847
• Sterimol/B3: 3.36531
• Sterimol/B4: 4.18025
• Sterimol/L: 12.7652

Surface and Volume Properties

• Accessible surface: 371.651
• Positive charged surface: 167.22
• Negative charged surface: 204.43
• Volume: 156.125
• Hydrophobic surface: 179.269
• Hydrophilic surface: 192.382

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 3
• 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