ASINEX-ZINC04218305

MMsINC code: MMs00319092

• Type: Ionized
• Formula: C₅H₇O₄S-
• SMILES: S1(=O)(=O)CC(CC1)C(=O)[O-]
• InChI: InChI=1/C5H8O4S/c6-5(7)4-1-2-10(8,9)3-4/h4H,1-3H2,(H,6,7)/p-1/t4-/m0/s1

Potential Energy
Epot(MMFF94)=7.51694 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 163.173 g/mol
• logS: -0.06509
• SlogP: -1.829
• Reactive groups: 0

Topological Properties

• Globularity: 0.239959
• Sterimol/B1: 2.43301
• Sterimol/B2: 3.10346
• Sterimol/B3: 3.13346
• Sterimol/B4: 4.79038
• Sterimol/L: 8.72878

Surface and Volume Properties

• Accessible surface: 303.952
• Positive charged surface: 143.462
• Negative charged surface: 160.49
• Volume: 124
• Hydrophobic surface: 139.896
• Hydrophilic surface: 164.056

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