ALFAAESAR-ZINC02168556

MMsINC code: MMs00022749

• Type: Neutral
• Formula: C₁₀H₁₃S-
• SMILES: [S-]c1ccccc1C(C)(C)C
• InChI: InChI=1/C10H14S/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3/p-1

Potential Energy
Epot(MMFF94)=41.5863 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 165.28 g/mol
• logS: -4.24279
• SlogP: 2.8899
• Reactive groups: 0

Topological Properties

• Globularity: 0.189328
• Sterimol/B1: 2.29604
• Sterimol/B2: 3.66012
• Sterimol/B3: 3.66132
• Sterimol/B4: 6.70841
• Sterimol/L: 10.161

Surface and Volume Properties

• Accessible surface: 363.538
• Positive charged surface: 196.493
• Negative charged surface: 167.045
• Volume: 182.625
• Hydrophobic surface: 265.921
• Hydrophilic surface: 97.617

Pharmacophoric Properties

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