ACROSORGANICS-ZINC00901663

MMsINC code: MMs00008297

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

Potential Energy
Epot(MMFF94)=12.3263 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 106.145 g/mol
• logS: -0.57826
• SlogP: 0.434
• Reactive groups: 0

Topological Properties

• Globularity: 0.0543013
• Sterimol/B1: 2.37462
• Sterimol/B2: 2.37587
• Sterimol/B3: 2.51088
• Sterimol/B4: 3.14477
• Sterimol/L: 9.75783

Surface and Volume Properties

• Accessible surface: 266.512
• Positive charged surface: 151.047
• Negative charged surface: 115.465
• Volume: 93.625
• Hydrophobic surface: 126.212
• Hydrophilic surface: 140.3

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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