PUBCHEM-ZINC03130601

MMsINC code: MMs02998578

• Type: Ionized
• Formula: C₈H₁₉NO₃S
• SMILES: S(=O)(=O)([O-])CC[N+](CC)(CC)CC
• InChI: InChI=1/C8H19NO3S/c1-4-9(5-2,6-3)7-8-13(10,11)12/h4-8H2,1-3H3

Potential Energy
Epot(MMFF94)=12.5253 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 209.31 g/mol
• logS: -0.43175
• SlogP: 0.4081
• Reactive groups: 0

Topological Properties

• Globularity: 0.2581
• Sterimol/B1: 2.29724
• Sterimol/B2: 3.00163
• Sterimol/B3: 3.46338
• Sterimol/B4: 7.45208
• Sterimol/L: 11.5447

Surface and Volume Properties

• Accessible surface: 394.738
• Positive charged surface: 232.904
• Negative charged surface: 161.833
• Volume: 202.375
• Hydrophobic surface: 212.636
• Hydrophilic surface: 182.102

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