ALFAAESAR-ZINC01529532

MMsINC code: MMs00021254

• Type: Ionized
• Formula: C₆H₁₂NO₃S-
• SMILES: S(=O)(=O)([O-])NC1CCCCC1
• InChI: InChI=1/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)/p-1

Potential Energy
Epot(MMFF94)=-33.0292 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 178.232 g/mol
• logS: -0.85104
• SlogP: 0.3689
• Reactive groups: 0

Topological Properties

• Globularity: 0.165224
• Sterimol/B1: 2.75408
• Sterimol/B2: 3.36238
• Sterimol/B3: 3.58809
• Sterimol/B4: 3.94721
• Sterimol/L: 10.9428

Surface and Volume Properties

• Accessible surface: 345.306
• Positive charged surface: 200.616
• Negative charged surface: 144.689
• Volume: 152.625
• Hydrophobic surface: 210.509
• Hydrophilic surface: 134.797

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• Acid groups: 3
• 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