PUBCHEM-ZINC05178683

MMsINC code: MMs03220955

• Type: Neutral
• Formula: C₆H₁₆N₂S
• SMILES: SCC(N)CCCCN
• InChI: InChI=1/C6H16N2S/c7-4-2-1-3-6(8)5-9/h6,9H,1-5,7-8H2/t6-/m1/s1

Potential Energy
Epot(MMFF94)=11.1494 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.274 g/mol
• logS: -0.56703
• SlogP: 0.3725
• Reactive groups: 1

Topological Properties

• Globularity: 0.0640094
• Sterimol/B1: 2.63282
• Sterimol/B2: 3.10101
• Sterimol/B3: 3.28341
• Sterimol/B4: 3.36118
• Sterimol/L: 13.3595

Surface and Volume Properties

• Accessible surface: 373.411
• Positive charged surface: 287.455
• Negative charged surface: 85.9563
• Volume: 161.375
• Hydrophobic surface: 208.282
• Hydrophilic surface: 165.129

Pharmacophoric Properties

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