PUBCHEM-ZINC05963254

MMsINC code: MMs03463617

• Type: Ionized
• Formula: C₄H₉O₄S-
• SMILES: S(=O)(=O)([O-])C(O)C(C)C
• InChI: InChI=1/C4H10O4S/c1-3(2)4(5)9(6,7)8/h3-5H,1-2H3,(H,6,7,8)/p-1/t4-/m1/s1

Potential Energy
Epot(MMFF94)=33.7638 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.178 g/mol
• logS: -0.09155
• SlogP: -0.494
• Reactive groups: 0

Topological Properties

• Globularity: 0.198585
• Sterimol/B1: 2.21269
• Sterimol/B2: 2.80078
• Sterimol/B3: 3.37524
• Sterimol/B4: 5.09555
• Sterimol/L: 9.20671

Surface and Volume Properties

• Accessible surface: 294.591
• Positive charged surface: 145.686
• Negative charged surface: 148.905
• Volume: 123.375
• Hydrophobic surface: 122.079
• Hydrophilic surface: 172.512

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