NCID-ZINC01596065

MMsINC code: MMs02250204

• Type: Ionized
• Formula: C₄H₉O₃S₂-
• SMILES: S(C(CS(=O)(=O)[O-])C)C
• InChI: InChI=1/C4H10O3S2/c1-4(8-2)3-9(5,6)7/h4H,3H2,1-2H3,(H,5,6,7)/p-1/t4-/m0/s1

Potential Energy
Epot(MMFF94)=11.0067 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 169.245 g/mol
• logS: -1.0017
• SlogP: 0.2831
• Reactive groups: 0

Topological Properties

• Globularity: 0.146918
• Sterimol/B1: 1.969
• Sterimol/B2: 3.15594
• Sterimol/B3: 3.68216
• Sterimol/B4: 4.68624
• Sterimol/L: 10.6813

Surface and Volume Properties

• Accessible surface: 321.568
• Positive charged surface: 137.116
• Negative charged surface: 184.452
• Volume: 136
• Hydrophobic surface: 159.263
• Hydrophilic surface: 162.305

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