ACROSORGANICS-ZINC00901663

MMsINC code: MMs00008298

• Type: Ionized
• Formula: C₃H₅O₂S-
• SMILES: S(CC(=O)[O-])C
• InChI: InChI=1/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1

Potential Energy
Epot(MMFF94)=22.515 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 105.137 g/mol
• logS: -0.83871
• SlogP: -0.9007
• Reactive groups: 0

Topological Properties

• Globularity: 0.118678
• Sterimol/B1: 2.62097
• Sterimol/B2: 2.95057
• Sterimol/B3: 2.95552
• Sterimol/B4: 3.09171
• Sterimol/L: 8.74897

Surface and Volume Properties

• Accessible surface: 259.198
• Positive charged surface: 111.917
• Negative charged surface: 147.28
• Volume: 91.25
• Hydrophobic surface: 124.369
• Hydrophilic surface: 134.829

Pharmacophoric Properties

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