NCID-ZINC01757820

MMsINC code: MMs02365584

• Type: Neutral
• Formula: C₄H₁₀O₂S
• SMILES: S(O)(=O)C(C)(C)C
• InChI: InChI=1/C4H10O2S/c1-4(2,3)7(5)6/h1-3H3,(H,5,6)

Potential Energy
Epot(MMFF94)=19.3071 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 122.188 g/mol
• logS: -0.7422
• SlogP: 0.4409
• Reactive groups: 0

Topological Properties

• Globularity: 0.518746
• Sterimol/B1: 1.99167
• Sterimol/B2: 3.12161
• Sterimol/B3: 3.53528
• Sterimol/B4: 5.0402
• Sterimol/L: 8.38111

Surface and Volume Properties

• Accessible surface: 282.06
• Positive charged surface: 185.985
• Negative charged surface: 96.0751
• Volume: 113.875
• Hydrophobic surface: 132.391
• Hydrophilic surface: 149.669

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