ALFAAESAR-ZINC02389913

MMsINC code: MMs00023117

• Type: Neutral
• Formula: C₈H₉S-
• SMILES: [S-]c1ccc(cc1)CC
• InChI: InChI=1/C8H10S/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3/p-1

Potential Energy
Epot(MMFF94)=11.9354 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 137.226 g/mol
• logS: -3.5258
• SlogP: 2.15477
• Reactive groups: 0

Topological Properties

• Globularity: 0.0958535
• Sterimol/B1: 2.17386
• Sterimol/B2: 3.38242
• Sterimol/B3: 3.64058
• Sterimol/B4: 3.64381
• Sterimol/L: 11.7148

Surface and Volume Properties

• Accessible surface: 329.885
• Positive charged surface: 158.347
• Negative charged surface: 171.538
• Volume: 145.75
• Hydrophobic surface: 234.261
• Hydrophilic surface: 95.624

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