ACROSORGANICS-ZINC02539290

MMsINC code: MMs00014039

• Type: Neutral
• Formula: C₈H₉S-
• SMILES: [S-]c1ccccc1CC
• InChI: InChI=1/C8H10S/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3/p-1

Potential Energy
Epot(MMFF94)=16.8812 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 137.226 g/mol
• logS: -3.21235
• SlogP: 2.15477
• Reactive groups: 0

Topological Properties

• Globularity: 0.100392
• Sterimol/B1: 2.10965
• Sterimol/B2: 3.38843
• Sterimol/B3: 3.615
• Sterimol/B4: 5.29045
• Sterimol/L: 10.175

Surface and Volume Properties

• Accessible surface: 324.102
• Positive charged surface: 159.837
• Negative charged surface: 164.264
• Volume: 145.375
• Hydrophobic surface: 240.888
• Hydrophilic surface: 83.214

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