PUBCHEM-ZINC06185957

MMsINC code: MMs03587043

• Type: Neutral
• Formula: C₃H₆O₂S
• SMILES: S(O)(=O)CC=C
• InChI: InChI=1/C3H6O2S/c1-2-3-6(4)5/h2H,1,3H2,(H,4,5)

Potential Energy
Epot(MMFF94)=19.1497 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 106.145 g/mol
• logS: -0.2568
• SlogP: -0.1716
• Reactive groups: 0

Topological Properties

• Globularity: 0.0934955
• Sterimol/B1: 2.3797
• Sterimol/B2: 2.65509
• Sterimol/B3: 3.35637
• Sterimol/B4: 3.5152
• Sterimol/L: 9.33589

Surface and Volume Properties

• Accessible surface: 262.976
• Positive charged surface: 154.711
• Negative charged surface: 108.266
• Volume: 92.375
• Hydrophobic surface: 98.9981
• Hydrophilic surface: 163.9779

Pharmacophoric Properties

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