NCID-ZINC01679601

MMsINC code: MMs02314178

• Type: Ionized
• Formula: C₄H₉O₄S-
• SMILES: S(=O)(=O)([O-])CC(CO)C
• InChI: InChI=1/C4H10O4S/c1-4(2-5)3-9(6,7)8/h4-5H,2-3H2,1H3,(H,6,7,8)/p-1/t4-/m0/s1

Potential Energy
Epot(MMFF94)=12.914 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.178 g/mol
• logS: 0.11639
• SlogP: -0.84
• Reactive groups: 0

Topological Properties

• Globularity: 0.181051
• Sterimol/B1: 2.15474
• Sterimol/B2: 2.73195
• Sterimol/B3: 3.64039
• Sterimol/B4: 4.85494
• Sterimol/L: 9.75305

Surface and Volume Properties

• Accessible surface: 301.866
• Positive charged surface: 154.882
• Negative charged surface: 146.984
• Volume: 124.125
• Hydrophobic surface: 130.474
• Hydrophilic surface: 171.392

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 3
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1