PUBCHEM-ZINC05410833

MMsINC code: MMs03260327

• Type: Ionized
• Formula: C₅H₁₁O₃S₄-
• SMILES: S(CC(S)CS)CCS(=O)(=O)[O-]
• InChI: InChI=1/C5H12O3S4/c6-12(7,8)2-1-11-4-5(10)3-9/h5,9-10H,1-4H2,(H,6,7,8)/p-1/t5-/m1/s1

Potential Energy
Epot(MMFF94)=18.8473 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 247.404 g/mol
• logS: -2.65141
• SlogP: 0.493
• Reactive groups: 1

Topological Properties

• Globularity: 0.0640487
• Sterimol/B1: 3.11139
• Sterimol/B2: 3.42488
• Sterimol/B3: 3.46766
• Sterimol/B4: 4.19365
• Sterimol/L: 14.6964

Surface and Volume Properties

• Accessible surface: 423.316
• Positive charged surface: 174.837
• Negative charged surface: 248.479
• Volume: 192.5
• Hydrophobic surface: 172.782
• Hydrophilic surface: 250.534

Pharmacophoric Properties

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