PUBCHEM-ZINC02528482

MMsINC code: MMs02893904

• Type: Neutral
• Formula: C₃H₆O₄S₂
• SMILES: S(SCC(O)=O)(=O)(=O)C
• InChI: InChI=1/C3H6O4S2/c1-9(6,7)8-2-3(4)5/h2H2,1H3,(H,4,5)

Potential Energy
Epot(MMFF94)=8.92258 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 170.209 g/mol
• logS: -0.80135
• SlogP: -0.2362
• Reactive groups: 0

Topological Properties

• Globularity: 0.166673
• Sterimol/B1: 2.22555
• Sterimol/B2: 2.64781
• Sterimol/B3: 3.92956
• Sterimol/B4: 4.34101
• Sterimol/L: 9.34735

Surface and Volume Properties

• Accessible surface: 302.929
• Positive charged surface: 141.504
• Negative charged surface: 161.426
• Volume: 124.25
• Hydrophobic surface: 114.158
• Hydrophilic surface: 188.771

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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