PUBCHEM-ZINC05888574

MMsINC code: MMs03430428

• Type: Ionized
• Formula: C₇H₁₆NS+
• SMILES: SC1CCC(CC1[NH3+])C
• InChI: InChI=1/C7H15NS/c1-5-2-3-7(9)6(8)4-5/h5-7,9H,2-4,8H2,1H3/p+1/t5-,6-,7-/m1/s1

Potential Energy
Epot(MMFF94)=17.4475 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.278 g/mol
• logS: -1.71711
• SlogP: 0.7153
• Reactive groups: 1

Topological Properties

• Globularity: 0.152817
• Sterimol/B1: 2.68687
• Sterimol/B2: 3.056
• Sterimol/B3: 3.51738
• Sterimol/B4: 4.62444
• Sterimol/L: 10.3156

Surface and Volume Properties

• Accessible surface: 340.201
• Positive charged surface: 261.271
• Negative charged surface: 78.9306
• Volume: 159
• Hydrophobic surface: 215.309
• Hydrophilic surface: 124.892

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1