NCID-ZINC01869957

MMsINC code: MMs02375953

• Type: Neutral
• Formula: C₈H₁₂NS+
• SMILES: S(C[NH2+]C)c1ccccc1
• InChI: InChI=1/C8H11NS/c1-9-7-10-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/p+1

Potential Energy
Epot(MMFF94)=12.993 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.257 g/mol
• logS: -1.85433
• SlogP: 0.9294
• Reactive groups: 0

Topological Properties

• Globularity: 0.099824
• Sterimol/B1: 2.53559
• Sterimol/B2: 3.04713
• Sterimol/B3: 4.18634
• Sterimol/B4: 4.56367
• Sterimol/L: 11.2023

Surface and Volume Properties

• Accessible surface: 360.739
• Positive charged surface: 247.068
• Negative charged surface: 113.671
• Volume: 163.625
• Hydrophobic surface: 263.687
• Hydrophilic surface: 97.052

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