PUBCHEM-ZINC05113215

MMsINC code: MMs03201571

• Type: Ionized
• Formula: C₆H₁₇N₂O₃S₂+
• SMILES: S(S(=O)(=O)[O-])CC[NH2+]CCCC[NH3+]
• InChI: InChI=1/C6H16N2O3S2/c7-3-1-2-4-8-5-6-12-13(9,10)11/h8H,1-7H2,(H,9,10,11)/p+1

Potential Energy
Epot(MMFF94)=-31.0173 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 229.345 g/mol
• logS: -0.59947
• SlogP: -2.2347
• Reactive groups: 0

Topological Properties

• Globularity: 0.0579106
• Sterimol/B1: 2.77603
• Sterimol/B2: 3.19455
• Sterimol/B3: 3.54671
• Sterimol/B4: 5.14512
• Sterimol/L: 13.7256

Surface and Volume Properties

• Accessible surface: 437.573
• Positive charged surface: 299.503
• Negative charged surface: 138.069
• Volume: 196.375
• Hydrophobic surface: 196.865
• Hydrophilic surface: 240.708

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 3
• Basic groups: 2
• 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