OAKWOOD-ZINC04270083

MMsINC code: MMs02550788

• Type: Neutral
• Formula: C₉H₁₁S-
• SMILES: [S-]c1ccc(cc1)CCC
• InChI: InChI=1/C9H12S/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3/p-1

Potential Energy
Epot(MMFF94)=11.653 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.253 g/mol
• logS: -4.04102
• SlogP: 2.54487
• Reactive groups: 0

Topological Properties

• Globularity: 0.0719428
• Sterimol/B1: 2.70091
• Sterimol/B2: 3.05746
• Sterimol/B3: 3.64139
• Sterimol/B4: 3.64313
• Sterimol/L: 12.7186

Surface and Volume Properties

• Accessible surface: 363.102
• Positive charged surface: 188.306
• Negative charged surface: 174.796
• Volume: 162.375
• Hydrophobic surface: 267.725
• Hydrophilic surface: 95.377

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