PUBCHEM-ZINC03627900

MMsINC code: MMs03026426

• Type: Ionized
• Formula: C₆H₁₈N₂S₂+2
• SMILES: S(SCCC[NH3+])CCC[NH3+]
• InChI: InChI=1/C6H16N2S2/c7-3-1-5-9-10-6-2-4-8/h1-8H2/p+2

Potential Energy
Epot(MMFF94)=-1.63814 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 182.356 g/mol
• logS: -1.4237
• SlogP: -0.3682
• Reactive groups: 1

Topological Properties

• Globularity: 0.0517015
• Sterimol/B1: 3.07919
• Sterimol/B2: 3.3058
• Sterimol/B3: 3.50463
• Sterimol/B4: 3.71219
• Sterimol/L: 14.3097

Surface and Volume Properties

• Accessible surface: 424.217
• Positive charged surface: 347.678
• Negative charged surface: 76.5393
• Volume: 188.125
• Hydrophobic surface: 192.603
• Hydrophilic surface: 231.614

Pharmacophoric Properties

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