PUBCHEM-ZINC03627900

MMsINC code: MMs03026425

• Type: Neutral
• Formula: C₆H₁₆N₂S₂
• SMILES: S(SCCCN)CCCN
• InChI: InChI=1/C6H16N2S2/c7-3-1-5-9-10-6-2-4-8/h1-8H2

Potential Energy
Epot(MMFF94)=-9.07445 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 180.34 g/mol
• logS: -1.47248
• SlogP: 1.0654
• Reactive groups: 1

Topological Properties

• Globularity: 0.0580243
• Sterimol/B1: 3.02064
• Sterimol/B2: 3.33227
• Sterimol/B3: 3.48721
• Sterimol/B4: 3.54578
• Sterimol/L: 14.1021

Surface and Volume Properties

• Accessible surface: 407.466
• Positive charged surface: 303.975
• Negative charged surface: 103.491
• Volume: 182
• Hydrophobic surface: 206.013
• Hydrophilic surface: 201.453

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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