NCID-ZINC05395391

MMsINC code: MMs02458635

• Type: Neutral
• Formula: C₆H₁₂O₂S
• SMILES: SCCCCCC(O)=O
• InChI: InChI=1/C6H12O2S/c7-6(8)4-2-1-3-5-9/h9H,1-5H2,(H,7,8)

Potential Energy
Epot(MMFF94)=-0.623439 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.226 g/mol
• logS: -1.06207
• SlogP: 1.5612
• Reactive groups: 1

Topological Properties

• Globularity: 0.0471223
• Sterimol/B1: 2.25257
• Sterimol/B2: 2.37502
• Sterimol/B3: 2.37603
• Sterimol/B4: 3.61537
• Sterimol/L: 13.3293

Surface and Volume Properties

• Accessible surface: 352.499
• Positive charged surface: 232.597
• Negative charged surface: 119.902
• Volume: 145
• Hydrophobic surface: 199.335
• Hydrophilic surface: 153.164

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