ACROSORGANICS-ZINC02166956

MMsINC code: MMs00013040

• Type: Neutral
• Formula: C₈H₉S-
• SMILES: [S-]c1cc(C)c(cc1)C
• InChI: InChI=1/C8H10S/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3/p-1

Potential Energy
Epot(MMFF94)=16.1289 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: 0.050068
• Sterimol/B1: 2.37836
• Sterimol/B2: 2.37964
• Sterimol/B3: 2.7598
• Sterimol/B4: 5.4951
• Sterimol/L: 9.98729

Surface and Volume Properties

• Accessible surface: 327.579
• Positive charged surface: 147.579
• Negative charged surface: 179.999
• Volume: 146.875
• Hydrophobic surface: 254.188
• Hydrophilic surface: 73.391

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