ASINEX-ZINC01609553

MMsINC code: MMs00255448

• Type: Ionized
• Formula: C₄H₄O₆S-2
• SMILES: S(=O)(=O)(CC(=O)[O-])CC(=O)[O-]
• InChI: InChI=1/C4H6O6S/c5-3(6)1-11(9,10)2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2

Potential Energy
Epot(MMFF94)=-12.1403 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 180.136 g/mol
• logS: -0.21429
• SlogP: -4.099
• Reactive groups: 0

Topological Properties

• Globularity: 0.165644
• Sterimol/B1: 2.12746
• Sterimol/B2: 3.05016
• Sterimol/B3: 3.09594
• Sterimol/B4: 3.67204
• Sterimol/L: 9.94969

Surface and Volume Properties

• Accessible surface: 312.333
• Positive charged surface: 100.334
• Negative charged surface: 212
• Volume: 120.5
• Hydrophobic surface: 74.4005
• Hydrophilic surface: 237.9325

Pharmacophoric Properties

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