ENAMINE-ZINC00064945

MMsINC code: MMs01222795

• Type: Neutral
• Formula: C₆H₁₀NS+
• SMILES: s1cccc1C[NH2+]C
• InChI: InChI=1/C6H9NS/c1-7-5-6-3-2-4-8-6/h2-4,7H,5H2,1H3/p+1

Potential Energy
Epot(MMFF94)=1.83331 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.219 g/mol
• logS: -0.90766
• SlogP: 0.7077
• Reactive groups: 0

Topological Properties

• Globularity: 0.0788693
• Sterimol/B1: 2.39941
• Sterimol/B2: 3.25945
• Sterimol/B3: 3.60791
• Sterimol/B4: 3.63698
• Sterimol/L: 10.3522

Surface and Volume Properties

• Accessible surface: 320.131
• Positive charged surface: 214.625
• Negative charged surface: 105.506
• Volume: 133.5
• Hydrophobic surface: 258.804
• Hydrophilic surface: 61.327

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