ACROSORGANICS-ZINC01646642

MMsINC code: MMs00010157

• Type: Ionized
• Formula: C₄H₄O₄S-2
• SMILES: S(CC(=O)[O-])CC(=O)[O-]
• InChI: InChI=1/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2

Potential Energy
Epot(MMFF94)=48.8001 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.138 g/mol
• logS: -1.095
• SlogP: -2.7806
• Reactive groups: 0

Topological Properties

• Globularity: 0.115636
• Sterimol/B1: 2.11828
• Sterimol/B2: 2.94991
• Sterimol/B3: 2.95486
• Sterimol/B4: 3.37764
• Sterimol/L: 9.90942

Surface and Volume Properties

• Accessible surface: 299.77
• Positive charged surface: 103.507
• Negative charged surface: 196.263
• Volume: 113.25
• Hydrophobic surface: 78.8927
• Hydrophilic surface: 220.8773

Pharmacophoric Properties

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