PUBCHEM-ZINC03123309

MMsINC code: MMs02997159

• Type: Neutral
• Formula: C₈H₂₀N₂S
• SMILES: S(CCN(C)C)CCN(C)C
• InChI: InChI=1/C8H20N2S/c1-9(2)5-7-11-8-6-10(3)4/h5-8H2,1-4H3

Potential Energy
Epot(MMFF94)=37.5801 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 176.328 g/mol
• logS: -0.3782
• SlogP: 0.8428
• Reactive groups: 0

Topological Properties

• Globularity: 0.0319388
• Sterimol/B1: 2.52654
• Sterimol/B2: 2.79939
• Sterimol/B3: 2.87057
• Sterimol/B4: 4.10862
• Sterimol/L: 14.8782

Surface and Volume Properties

• Accessible surface: 430.871
• Positive charged surface: 392.663
• Negative charged surface: 38.2075
• Volume: 200
• Hydrophobic surface: 392.663
• Hydrophilic surface: 38.208

Pharmacophoric Properties

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