ACROSORGANICS-ZINC02168422

MMsINC code: MMs00013074

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

Potential Energy
Epot(MMFF94)=14.8385 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 137.226 g/mol
• logS: -3.4845
• SlogP: 2.20924
• Reactive groups: 0

Topological Properties

• Globularity: 0.0412189
• Sterimol/B1: 2.51871
• Sterimol/B2: 2.51892
• Sterimol/B3: 2.52597
• Sterimol/B4: 6.99061
• Sterimol/L: 9.57105

Surface and Volume Properties

• Accessible surface: 330.373
• Positive charged surface: 156.655
• Negative charged surface: 173.718
• Volume: 146
• Hydrophobic surface: 258.401
• Hydrophilic surface: 71.972

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