PUBCHEM-ZINC05531353

MMsINC code: MMs03299963

• Type: Ionized
• Formula: C₄H₇O₄S-
• SMILES: S(=O)(=O)([O-])C(C(=O)C)C
• InChI: InChI=1/C4H8O4S/c1-3(5)4(2)9(6,7)8/h4H,1-2H3,(H,6,7,8)/p-1/t4-/m1/s1

Potential Energy
Epot(MMFF94)=0.749701 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.162 g/mol
• logS: -0.34853
• SlogP: -0.4909
• Reactive groups: 0

Topological Properties

• Globularity: 0.202944
• Sterimol/B1: 2.78136
• Sterimol/B2: 2.90361
• Sterimol/B3: 3.51529
• Sterimol/B4: 4.8996
• Sterimol/L: 8.46695

Surface and Volume Properties

• Accessible surface: 288.113
• Positive charged surface: 126.981
• Negative charged surface: 161.132
• Volume: 117.375
• Hydrophobic surface: 136.342
• Hydrophilic surface: 151.771

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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