ACROSORGANICS-ZINC02539606

MMsINC code: MMs00014109

• Type: Ionized
• Formula: C₅H₁₁O₃S-
• SMILES: S(=O)(=O)([O-])CCCCC
• InChI: InChI=1/C5H12O3S/c1-2-3-4-5-9(6,7)8/h2-5H2,1H3,(H,6,7,8)/p-1

Potential Energy
Epot(MMFF94)=5.17657 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.206 g/mol
• logS: -1.24203
• SlogP: 0.7218
• Reactive groups: 0

Topological Properties

• Globularity: 0.0873441
• Sterimol/B1: 2.54836
• Sterimol/B2: 3.0062
• Sterimol/B3: 3.0432
• Sterimol/B4: 3.04462
• Sterimol/L: 11.6809

Surface and Volume Properties

• Accessible surface: 333.791
• Positive charged surface: 184.853
• Negative charged surface: 148.938
• Volume: 134.25
• Hydrophobic surface: 195.841
• Hydrophilic surface: 137.95

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 3
• 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