PUBCHEM-ZINC03123309

MMsINC code: MMs02997160

• Type: Ionized
• Formula: C₈H₂₂N₂S+2
• SMILES: S(CC[NH+](C)C)CC[NH+](C)C
• InChI: InChI=1/C8H20N2S/c1-9(2)5-7-11-8-6-10(3)4/h5-8H2,1-4H3/p+2

Potential Energy
Epot(MMFF94)=44.5021 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 178.344 g/mol
• logS: -0.32942
• SlogP: -1.9914
• Reactive groups: 0

Topological Properties

• Globularity: 0.0370496
• Sterimol/B1: 2.48511
• Sterimol/B2: 2.55992
• Sterimol/B3: 3.05372
• Sterimol/B4: 4.34199
• Sterimol/L: 14.8982

Surface and Volume Properties

• Accessible surface: 443.217
• Positive charged surface: 409.415
• Negative charged surface: 33.8026
• Volume: 208.75
• Hydrophobic surface: 294.352
• Hydrophilic surface: 148.865

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