PUBCHEM-ZINC05158098

MMsINC code: MMs03214420

• Type: Ionized
• Formula: C₃H₃O₃S-
• SMILES: S(=O)(=O)([O-])C#CC
• InChI: InChI=1/C3H4O3S/c1-2-3-7(4,5)6/h1H3,(H,4,5,6)/p-1

Potential Energy
Epot(MMFF94)=7.43849 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.12 g/mol
• logS: -0.67417
• SlogP: -0.487592
• Reactive groups: 0

Topological Properties

• Globularity: 0.100125
• Sterimol/B1: 2.65173
• Sterimol/B2: 2.98648
• Sterimol/B3: 3.12792
• Sterimol/B4: 3.24954
• Sterimol/L: 8.37445

Surface and Volume Properties

• Accessible surface: 265.18
• Positive charged surface: 79.2057
• Negative charged surface: 185.974
• Volume: 91
• Hydrophobic surface: 108.883
• Hydrophilic surface: 156.297

Pharmacophoric Properties

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