PUBCHEM-ZINC05138400

MMsINC code: MMs03210392

• Type: Neutral
• Formula: C₆H₁₅NS
• SMILES: SC(CCCC)CN
• InChI: InChI=1/C6H15NS/c1-2-3-4-6(8)5-7/h6,8H,2-5,7H2,1H3/t6-/m1/s1

Potential Energy
Epot(MMFF94)=11.6171 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.259 g/mol
• logS: -1.82978
• SlogP: 1.4337
• Reactive groups: 1

Topological Properties

• Globularity: 0.0876674
• Sterimol/B1: 2.75146
• Sterimol/B2: 3.14519
• Sterimol/B3: 3.31397
• Sterimol/B4: 3.89839
• Sterimol/L: 11.9465

Surface and Volume Properties

• Accessible surface: 344.952
• Positive charged surface: 255.5
• Negative charged surface: 89.452
• Volume: 147.875
• Hydrophobic surface: 221.964
• Hydrophilic surface: 122.988

Pharmacophoric Properties

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