ASINEX-ZINC01882300

MMsINC code: MMs00259421

• Type: Ionized
• Formula: C₉H₂₁NO₃S
• SMILES: S(=O)(=O)([O-])CCC[N+](CC)(CC)CC
• InChI: InChI=1/C9H21NO3S/c1-4-10(5-2,6-3)8-7-9-14(11,12)13/h4-9H2,1-3H3

Potential Energy
Epot(MMFF94)=23.1073 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 223.337 g/mol
• logS: -0.63352
• SlogP: 0.7982
• Reactive groups: 0

Topological Properties

• Globularity: 0.173383
• Sterimol/B1: 2.70259
• Sterimol/B2: 3.64149
• Sterimol/B3: 4.86866
• Sterimol/B4: 4.87867
• Sterimol/L: 12.9398

Surface and Volume Properties

• Accessible surface: 427.56
• Positive charged surface: 257.195
• Negative charged surface: 170.365
• Volume: 220.875
• Hydrophobic surface: 240.528
• Hydrophilic surface: 187.032

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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