OTAVA-ZINC05010919

MMsINC code: MMs02586914

• Type: Neutral
• Formula: C₅H₁₀O₂S
• SMILES: S(C(C)C)CC(O)=O
• InChI: InChI=1/C5H10O2S/c1-4(2)8-3-5(6)7/h4H,3H2,1-2H3,(H,6,7)

Potential Energy
Epot(MMFF94)=15.8656 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.199 g/mol
• logS: -1.23268
• SlogP: 1.2126
• Reactive groups: 0

Topological Properties

• Globularity: 0.080461
• Sterimol/B1: 2.09117
• Sterimol/B2: 2.56807
• Sterimol/B3: 3.18343
• Sterimol/B4: 4.71927
• Sterimol/L: 11.0303

Surface and Volume Properties

• Accessible surface: 319.507
• Positive charged surface: 200.419
• Negative charged surface: 119.088
• Volume: 129.125
• Hydrophobic surface: 148.816
• Hydrophilic surface: 170.691

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