PUBCHEM-ZINC05688870

MMsINC code: MMs03349273

• Type: Ionized
• Formula: C₆H₁₅N₂S₂+
• SMILES: SC(=S)N(CC[NH+](C)C)C
• InChI: InChI=1/C6H14N2S2/c1-7(2)4-5-8(3)6(9)10/h4-5H2,1-3H3,(H,9,10)/p+1

Potential Energy
Epot(MMFF94)=26.898 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 179.332 g/mol
• logS: -2.04694
• SlogP: -0.7226
• Reactive groups: 0

Topological Properties

• Globularity: 0.126274
• Sterimol/B1: 2.60559
• Sterimol/B2: 2.6127
• Sterimol/B3: 3.80811
• Sterimol/B4: 5.68303
• Sterimol/L: 11.838

Surface and Volume Properties

• Accessible surface: 387.722
• Positive charged surface: 282.482
• Negative charged surface: 105.24
• Volume: 183.25
• Hydrophobic surface: 219.103
• Hydrophilic surface: 168.619

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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