ASINEX-ZINC04064201

MMsINC code: MMs00299911

• Type: Ionized
• Formula: C₄H₇O₅S₂-
• SMILES: S(=O)(=O)([O-])C1CCS(=O)(=O)C1
• InChI: InChI=1/C4H8O5S2/c5-10(6)2-1-4(3-10)11(7,8)9/h4H,1-3H2,(H,7,8,9)/p-1/t4-/m1/s1

Potential Energy
Epot(MMFF94)=-0.282895 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 199.227 g/mol
• logS: -0.14439
• SlogP: -1.2813
• Reactive groups: 0

Topological Properties

• Globularity: 0.250241
• Sterimol/B1: 2.43796
• Sterimol/B2: 3.12799
• Sterimol/B3: 3.19284
• Sterimol/B4: 4.79341
• Sterimol/L: 8.89234

Surface and Volume Properties

• Accessible surface: 316.936
• Positive charged surface: 119.19
• Negative charged surface: 197.746
• Volume: 133.625
• Hydrophobic surface: 131.683
• Hydrophilic surface: 185.253

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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