NCID-ZINC04722707

MMsINC code: MMs02397755

• Type: Ionized
• Formula: C₆H₆O₄S₂-2
• SMILES: S1SC(CCC1C(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C6H8O4S2/c7-5(8)3-1-2-4(6(9)10)12-11-3/h3-4H,1-2H2,(H,7,8)(H,9,10)/p-2/t3-,4+

Potential Energy
Epot(MMFF94)=44.4849 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 206.242 g/mol
• logS: -2.75118
• SlogP: -1.6014
• Reactive groups: 1

Topological Properties

• Globularity: 0.221451
• Sterimol/B1: 2.37413
• Sterimol/B2: 2.70445
• Sterimol/B3: 4.20322
• Sterimol/B4: 5.06597
• Sterimol/L: 10.836

Surface and Volume Properties

• Accessible surface: 337.491
• Positive charged surface: 124.807
• Negative charged surface: 212.684
• Volume: 155
• Hydrophobic surface: 100.519
• Hydrophilic surface: 236.972

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1