ACROSORGANICS-ZINC05225211

MMsINC code: MMs00018734

• Type: Ionized
• Formula: C₃H₆O₆S₂-2
• SMILES: S(=O)(=O)([O-])CCCS(=O)(=O)[O-]
• InChI: InChI=1/C3H8O6S2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H,4,5,6)(H,7,8,9)/p-2

Potential Energy
Epot(MMFF94)=20.1198 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 202.207 g/mol
• logS: 0.02355
• SlogP: -1.5331
• Reactive groups: 0

Topological Properties

• Globularity: 0.129997
• Sterimol/B1: 2.64945
• Sterimol/B2: 3.00227
• Sterimol/B3: 3.04482
• Sterimol/B4: 3.04755
• Sterimol/L: 11.2001

Surface and Volume Properties

• Accessible surface: 330.816
• Positive charged surface: 96.7191
• Negative charged surface: 234.097
• Volume: 133
• Hydrophobic surface: 95.3201
• Hydrophilic surface: 235.4959

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 6
• 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