PUBCHEM-ZINC05410894

MMsINC code: MMs03260338

• Type: Ionized
• Formula: C₆H₁₃O₃S₄-
• SMILES: S(C(CS)CS)CCCS(=O)(=O)[O-]
• InChI: InChI=1/C6H14O3S4/c7-13(8,9)3-1-2-12-6(4-10)5-11/h6,10-11H,1-5H2,(H,7,8,9)/p-1

Potential Energy
Epot(MMFF94)=22.3612 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 261.431 g/mol
• logS: -2.85318
• SlogP: 0.8831
• Reactive groups: 1

Topological Properties

• Globularity: 0.104156
• Sterimol/B1: 2.959
• Sterimol/B2: 3.53901
• Sterimol/B3: 4.94916
• Sterimol/B4: 4.99382
• Sterimol/L: 12.2183

Surface and Volume Properties

• Accessible surface: 439.994
• Positive charged surface: 180.906
• Negative charged surface: 259.088
• Volume: 211.625
• Hydrophobic surface: 181.328
• Hydrophilic surface: 258.666

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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