NCID-ZINC05395391

MMsINC code: MMs02458636

• Type: Ionized
• Formula: C₆H₁₁O₂S-
• SMILES: SCCCCCC(=O)[O-]
• InChI: InChI=1/C6H12O2S/c7-6(8)4-2-1-3-5-9/h9H,1-5H2,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=4.21989 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.218 g/mol
• logS: -1.32252
• SlogP: 0.2265
• Reactive groups: 1

Topological Properties

• Globularity: 0.0672543
• Sterimol/B1: 2.30618
• Sterimol/B2: 2.55275
• Sterimol/B3: 2.63082
• Sterimol/B4: 3.90381
• Sterimol/L: 12.9017

Surface and Volume Properties

• Accessible surface: 348.803
• Positive charged surface: 203.814
• Negative charged surface: 144.99
• Volume: 144.375
• Hydrophobic surface: 189.476
• Hydrophilic surface: 159.327

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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