ASINEX-ZINC00064846

MMsINC code: MMs00067869

• Type: Ionized
• Formula: C₇H₈NO₂S-
• SMILES: s1c(CC(=O)[O-])c(nc1C)C
• InChI: InChI=1/C7H9NO2S/c1-4-6(3-7(9)10)11-5(2)8-4/h3H2,1-2H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=15.2268 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 170.212 g/mol
• logS: -1.00443
• SlogP: 0.05231
• Reactive groups: 0

Topological Properties

• Globularity: 0.0966555
• Sterimol/B1: 2.39848
• Sterimol/B2: 2.81322
• Sterimol/B3: 3.18128
• Sterimol/B4: 5.97783
• Sterimol/L: 10.4909

Surface and Volume Properties

• Accessible surface: 343.303
• Positive charged surface: 177.005
• Negative charged surface: 166.298
• Volume: 150.375
• Hydrophobic surface: 249.449
• Hydrophilic surface: 93.854

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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