CHEMBLOCK-ZINC02455568

MMsINC code: MMs00531767

• Type: Neutral
• Formula: C₉H₁₀O₂S
• SMILES: S(CCC(O)=O)c1ccccc1
• InChI: InChI=1/C9H10O2S/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)

Potential Energy
Epot(MMFF94)=15.3403 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 182.243 g/mol
• logS: -2.28404
• SlogP: 2.2534
• Reactive groups: 0

Topological Properties

• Globularity: 0.0144525
• Sterimol/B1: 2.37392
• Sterimol/B2: 2.37657
• Sterimol/B3: 3.26934
• Sterimol/B4: 4.63104
• Sterimol/L: 13.252

Surface and Volume Properties

• Accessible surface: 381.95
• Positive charged surface: 205.194
• Negative charged surface: 176.756
• Volume: 171.75
• Hydrophobic surface: 250.615
• Hydrophilic surface: 131.335

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• 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