NCID-ZINC01764592

MMsINC code: MMs02369055

• Type: Ionized
• Formula: C₄H₇O₄S-
• SMILES: S(=O)(=O)([O-])CCC(=O)C
• InChI: InChI=1/C4H8O4S/c1-4(5)2-3-9(6,7)8/h2-3H2,1H3,(H,6,7,8)/p-1

Potential Energy
Epot(MMFF94)=2.66913 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.162 g/mol
• logS: 0.09676
• SlogP: -0.4893
• Reactive groups: 1

Topological Properties

• Globularity: 0.10342
• Sterimol/B1: 2.71648
• Sterimol/B2: 3.04275
• Sterimol/B3: 3.04285
• Sterimol/B4: 3.75461
• Sterimol/L: 10.4896

Surface and Volume Properties

• Accessible surface: 308.876
• Positive charged surface: 134.701
• Negative charged surface: 174.175
• Volume: 117.875
• Hydrophobic surface: 150.413
• Hydrophilic surface: 158.463

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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