NCID-ZINC01672031

MMsINC code: MMs02308133

• Type: Ionized
• Formula: C₆H₉O₃S₂-
• SMILES: S(CC(=O)[O-])C(=S)OC(C)C
• InChI: InChI=1/C6H10O3S2/c1-4(2)9-6(10)11-3-5(7)8/h4H,3H2,1-2H3,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=24.5368 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 193.267 g/mol
• logS: -3.21054
• SlogP: 0.1794
• Reactive groups: 0

Topological Properties

• Globularity: 0.144901
• Sterimol/B1: 2.34701
• Sterimol/B2: 4.08842
• Sterimol/B3: 4.31317
• Sterimol/B4: 4.87912
• Sterimol/L: 11.2043

Surface and Volume Properties

• Accessible surface: 377.684
• Positive charged surface: 164.464
• Negative charged surface: 213.22
• Volume: 168.625
• Hydrophobic surface: 142.729
• Hydrophilic surface: 234.955

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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