PUBCHEM-ZINC05178683

MMsINC code: MMs03220956

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=19.9908 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: 0.0598719
• Sterimol/B1: 2.63575
• Sterimol/B2: 3.00568
• Sterimol/B3: 3.13124
• Sterimol/B4: 3.61128
• Sterimol/L: 13.4405

Surface and Volume Properties

• Accessible surface: 385.694
• Positive charged surface: 325.214
• Negative charged surface: 60.4796
• Volume: 167.75
• Hydrophobic surface: 202.142
• Hydrophilic surface: 183.552

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