ACROSORGANICS-ZINC01586443

MMsINC code: MMs00009550

• Type: Neutral
• Formula: C₆H₁₀O₄S
• SMILES: S(CCC(O)=O)CCC(O)=O
• InChI: InChI=1/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)

Potential Energy
Epot(MMFF94)=-8.69327 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 178.208 g/mol
• logS: -0.33794
• SlogP: 0.669
• Reactive groups: 0

Topological Properties

• Globularity: 0.0267879
• Sterimol/B1: 2.37516
• Sterimol/B2: 2.3754
• Sterimol/B3: 2.50264
• Sterimol/B4: 3.8798
• Sterimol/L: 14.3524

Surface and Volume Properties

• Accessible surface: 374.521
• Positive charged surface: 232.29
• Negative charged surface: 142.231
• Volume: 156
• Hydrophobic surface: 146.078
• Hydrophilic surface: 228.443

Pharmacophoric Properties

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