PUBCHEM-ZINC06485221

MMsINC code: MMs03761366

• Type: Ionized
• Formula: C₅H₁₃O₄S₂-
• SMILES: [SH](=O)(CCCS(=O)(=O)[O-])(C)C
• InChI: InChI=1/C5H14O4S2/c1-10(2,6)4-3-5-11(7,8)9/h10H,3-5H2,1-2H3,(H,7,8,9)/p-1

Potential Energy
Epot(MMFF94)=114.349 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 201.287 g/mol
• logS: -0.4626
• SlogP: -0.802
• Reactive groups: 0

Topological Properties

• Globularity: 0.127321
• Sterimol/B1: 2.32986
• Sterimol/B2: 2.99756
• Sterimol/B3: 3.78231
• Sterimol/B4: 5.60294
• Sterimol/L: 12.0166

Surface and Volume Properties

• Accessible surface: 384.408
• Positive charged surface: 173.754
• Negative charged surface: 210.654
• Volume: 169.75
• Hydrophobic surface: 188.036
• Hydrophilic surface: 196.372

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