PUBCHEM-ZINC02379127

MMsINC code: MMs02885794

• Type: Ionized
• Formula: C₇H₁₇NO₄S
• SMILES: S(=O)(=O)([O-])CCC[N+](CCO)(C)C
• InChI: InChI=1/C7H17NO4S/c1-8(2,5-6-9)4-3-7-13(10,11)12/h9H,3-7H2,1-2H3

Potential Energy
Epot(MMFF94)=29.226 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 211.282 g/mol
• logS: 0.55065
• SlogP: -1.0096
• Reactive groups: 0

Topological Properties

• Globularity: 0.139857
• Sterimol/B1: 2.24021
• Sterimol/B2: 2.41952
• Sterimol/B3: 4.33869
• Sterimol/B4: 4.74463
• Sterimol/L: 13.3562

Surface and Volume Properties

• Accessible surface: 401.692
• Positive charged surface: 275.907
• Negative charged surface: 125.785
• Volume: 192
• Hydrophobic surface: 204.397
• Hydrophilic surface: 197.295

Pharmacophoric Properties

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