NCID-ZINC04773093

MMsINC code: MMs02403249

• Type: Neutral
• Formula: C₄H₁₂NS+
• SMILES: SC(C[NH3+])(C)C
• InChI: InChI=1/C4H11NS/c1-4(2,6)3-5/h6H,3,5H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=17.7539 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 106.213 g/mol
• logS: -0.90039
• SlogP: -0.0633
• Reactive groups: 1

Topological Properties

• Globularity: 0.363151
• Sterimol/B1: 1.969
• Sterimol/B2: 3.34933
• Sterimol/B3: 3.87839
• Sterimol/B4: 4.68885
• Sterimol/L: 8.26993

Surface and Volume Properties

• Accessible surface: 281.593
• Positive charged surface: 209.161
• Negative charged surface: 72.4316
• Volume: 116.375
• Hydrophobic surface: 143.244
• Hydrophilic surface: 138.349

Pharmacophoric Properties

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