PUBCHEM-ZINC05178682

MMsINC code: MMs03220954

• Type: Ionized
• Formula: C₆H₁₈N₂S+2
• SMILES: SCC([NH3+])CCCC[NH3+]
• InChI: InChI=1/C6H16N2S/c7-4-2-1-3-6(8)5-9/h6,9H,1-5,7-8H2/p+2/t6-/m0/s1

Potential Energy
Epot(MMFF94)=19.9895 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.29 g/mol
• logS: -0.51825
• SlogP: -1.0611
• Reactive groups: 1

Topological Properties

• Globularity: 0.0598643
• Sterimol/B1: 2.63534
• Sterimol/B2: 3.00531
• Sterimol/B3: 3.1312
• Sterimol/B4: 3.61067
• Sterimol/L: 13.4398

Surface and Volume Properties

• Accessible surface: 385.83
• Positive charged surface: 325.272
• Negative charged surface: 60.5575
• Volume: 167.75
• Hydrophobic surface: 201.794
• Hydrophilic surface: 184.036

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1