NCID-ZINC01586793

MMsINC code: MMs02242775

• Type: Neutral
• Formula: C₆H₁₂O₂S
• SMILES: S(C(C)C)CCC(O)=O
• InChI: InChI=1/C6H12O2S/c1-5(2)9-4-3-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)

Potential Energy
Epot(MMFF94)=1.30676 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.226 g/mol
• logS: -1.1146
• SlogP: 1.6027
• Reactive groups: 0

Topological Properties

• Globularity: 0.0638536
• Sterimol/B1: 2.03542
• Sterimol/B2: 2.59114
• Sterimol/B3: 3.2109
• Sterimol/B4: 4.62483
• Sterimol/L: 12.2091

Surface and Volume Properties

• Accessible surface: 351.557
• Positive charged surface: 225.481
• Negative charged surface: 126.076
• Volume: 147.625
• Hydrophobic surface: 180.48
• Hydrophilic surface: 171.077

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