PUBCHEM-ZINC05138395

MMsINC code: MMs03210385

• Type: Ionized
• Formula: C₆H₁₆NS+
• SMILES: SC(CCCC)C[NH3+]
• InChI: InChI=1/C6H15NS/c1-2-3-4-6(8)5-7/h6,8H,2-5,7H2,1H3/p+1/t6-/m0/s1

Potential Energy
Epot(MMFF94)=9.54182 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.267 g/mol
• logS: -1.80539
• SlogP: 0.7169
• Reactive groups: 1

Topological Properties

• Globularity: 0.0880668
• Sterimol/B1: 2.56765
• Sterimol/B2: 3.20524
• Sterimol/B3: 3.23268
• Sterimol/B4: 4.06061
• Sterimol/L: 12.0742

Surface and Volume Properties

• Accessible surface: 355.003
• Positive charged surface: 278.28
• Negative charged surface: 76.723
• Volume: 152.25
• Hydrophobic surface: 216.398
• Hydrophilic surface: 138.605

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• 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