CHEMBLOCK-ZINC04753673

MMsINC code: MMs00577280

• Type: Ionized
• Formula: C₆H₁₁O₄S-
• SMILES: S(=O)(=O)(CCCC)CC(=O)[O-]
• InChI: InChI=1/C6H12O4S/c1-2-3-4-11(9,10)5-6(7)8/h2-5H2,1H3,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=-11.2972 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 179.216 g/mol
• logS: -1.0022
• SlogP: -1.0488
• Reactive groups: 0

Topological Properties

• Globularity: 0.0774111
• Sterimol/B1: 2.92244
• Sterimol/B2: 2.93433
• Sterimol/B3: 3.07253
• Sterimol/B4: 3.07403
• Sterimol/L: 12.5327

Surface and Volume Properties

• Accessible surface: 362.885
• Positive charged surface: 194.026
• Negative charged surface: 168.859
• Volume: 153.25
• Hydrophobic surface: 192.141
• Hydrophilic surface: 170.744

Pharmacophoric Properties

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