ACROSORGANICS-ZINC02539289

MMsINC code: MMs00014037

• Type: Neutral
• Formula: C₈H₉S-
• SMILES: [S-]c1cc(ccc1C)C
• InChI: InChI=1/C8H10S/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3/p-1

Potential Energy
Epot(MMFF94)=18.8604 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 137.226 g/mol
• logS: -3.17105
• SlogP: 2.20924
• Reactive groups: 0

Topological Properties

• Globularity: 0.0335986
• Sterimol/B1: 2.38076
• Sterimol/B2: 2.51953
• Sterimol/B3: 3.68144
• Sterimol/B4: 5.13389
• Sterimol/L: 9.76882

Surface and Volume Properties

• Accessible surface: 332.748
• Positive charged surface: 160.812
• Negative charged surface: 171.936
• Volume: 145.75
• Hydrophobic surface: 266.667
• Hydrophilic surface: 66.081

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