NCID-ZINC01675324

MMsINC code: MMs02310666

• Type: Neutral
• Formula: C₈H₁₄NS+
• SMILES: s1cccc1C([NH2+]C)CC
• InChI: InChI=1/C8H13NS/c1-3-7(9-2)8-5-4-6-10-8/h4-7,9H,3H2,1-2H3/p+1/t7-/m0/s1

Potential Energy
Epot(MMFF94)=5.22203 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.273 g/mol
• logS: -1.43664
• SlogP: 1.4879
• Reactive groups: 0

Topological Properties

• Globularity: 0.189456
• Sterimol/B1: 2.34966
• Sterimol/B2: 3.55326
• Sterimol/B3: 3.60726
• Sterimol/B4: 6.27589
• Sterimol/L: 10.4325

Surface and Volume Properties

• Accessible surface: 364.421
• Positive charged surface: 247.951
• Negative charged surface: 116.471
• Volume: 168.875
• Hydrophobic surface: 292.869
• Hydrophilic surface: 71.552

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