NCID-ZINC01674777

MMsINC code: MMs02310233

• Type: Neutral
• Formula: C₆H₁₆NO₃S+
• SMILES: S(O)(=O)(=O)CCC[N+](C)(C)C
• InChI: InChI=1/C6H15NO3S/c1-7(2,3)5-4-6-11(8,9)10/h4-6H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=23.6046 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 182.264 g/mol
• logS: 0.41963
• SlogP: -0.5952
• Reactive groups: 0

Topological Properties

• Globularity: 0.154425
• Sterimol/B1: 2.14495
• Sterimol/B2: 2.3752
• Sterimol/B3: 3.85233
• Sterimol/B4: 4.77393
• Sterimol/L: 12.0918

Surface and Volume Properties

• Accessible surface: 372.752
• Positive charged surface: 275.989
• Negative charged surface: 96.7633
• Volume: 167.75
• Hydrophobic surface: 191.997
• Hydrophilic surface: 180.755

Pharmacophoric Properties

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