ACROSORGANICS-ZINC03812991

MMsINC code: MMs00015124

• Type: Ionized
• Formula: C₂H₄O₆S₂-2
• SMILES: S(=O)(=O)([O-])CCS(=O)(=O)[O-]
• InChI: InChI=1/C2H6O6S2/c3-9(4,5)1-2-10(6,7)8/h1-2H2,(H,3,4,5)(H,6,7,8)/p-2

Potential Energy
Epot(MMFF94)=5.74372 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 188.18 g/mol
• logS: 0.22532
• SlogP: -1.9232
• Reactive groups: 0

Topological Properties

• Globularity: 0.188865
• Sterimol/B1: 2.30233
• Sterimol/B2: 3.04087
• Sterimol/B3: 3.04412
• Sterimol/B4: 3.38057
• Sterimol/L: 9.67707

Surface and Volume Properties

• Accessible surface: 296.224
• Positive charged surface: 67.5708
• Negative charged surface: 228.654
• Volume: 111.875
• Hydrophobic surface: 63.6663
• Hydrophilic surface: 232.5577

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