ALFAAESAR-ZINC01529532

MMsINC code: MMs00021253

• Type: Neutral
• Formula: C₆H₁₃NO₃S
• 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)

Potential Energy
Epot(MMFF94)=-39.4201 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 179.24 g/mol
• logS: -0.77952
• SlogP: 0.1458
• Reactive groups: 0

Topological Properties

• Globularity: 0.149353
• Sterimol/B1: 2.97042
• Sterimol/B2: 3.464
• Sterimol/B3: 3.50085
• Sterimol/B4: 4.18212
• Sterimol/L: 10.7945

Surface and Volume Properties

• Accessible surface: 347.588
• Positive charged surface: 223.642
• Negative charged surface: 123.946
• Volume: 154.5
• Hydrophobic surface: 207.074
• Hydrophilic surface: 140.514

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• 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