OAKWOOD-ZINC04242295

MMsINC code: MMs02548514

• Type: Neutral
• Formula: C₁₀H₁₃S-
• SMILES: [S-]c1ccc(cc1)CCCC
• InChI: InChI=1/C10H14S/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8,11H,2-4H2,1H3/p-1

Potential Energy
Epot(MMFF94)=11.4371 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 165.28 g/mol
• logS: -4.55624
• SlogP: 2.93497
• Reactive groups: 0

Topological Properties

• Globularity: 0.0886106
• Sterimol/B1: 2.59491
• Sterimol/B2: 3.63821
• Sterimol/B3: 3.64664
• Sterimol/B4: 3.9299
• Sterimol/L: 14.0505

Surface and Volume Properties

• Accessible surface: 393.415
• Positive charged surface: 215.027
• Negative charged surface: 178.388
• Volume: 180.125
• Hydrophobic surface: 297.791
• Hydrophilic surface: 95.624

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