PUBCHEM-ZINC05426150

MMsINC code: MMs03266871

• Type: Ionized
• Formula: C₅H₇O₄S-
• SMILES: S1(=O)(=O)CCCC1C(=O)[O-]
• InChI: InChI=1/C5H8O4S/c6-5(7)4-2-1-3-10(4,8)9/h4H,1-3H2,(H,6,7)/p-1/t4-/m1/s1

Potential Energy
Epot(MMFF94)=-3.79474 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 163.173 g/mol
• logS: -0.51038
• SlogP: -1.6865
• Reactive groups: 0

Topological Properties

• Globularity: 0.284695
• Sterimol/B1: 2.76316
• Sterimol/B2: 2.93864
• Sterimol/B3: 3.32235
• Sterimol/B4: 4.7612
• Sterimol/L: 8.70631

Surface and Volume Properties

• Accessible surface: 301.199
• Positive charged surface: 143.931
• Negative charged surface: 157.268
• Volume: 125
• Hydrophobic surface: 147.45
• Hydrophilic surface: 153.749

Pharmacophoric Properties

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