PUBCHEM-ZINC05133587

MMsINC code: MMs03208507

• Type: Neutral
• Formula: C₈H₁₄O₂S
• SMILES: SC1(CCCCC1)CC(O)=O
• InChI: InChI=1/C8H14O2S/c9-7(10)6-8(11)4-2-1-3-5-8/h11H,1-6H2,(H,9,10)

Potential Energy
Epot(MMFF94)=29.2389 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 174.264 g/mol
• logS: -1.9279
• SlogP: 2.0938
• Reactive groups: 1

Topological Properties

• Globularity: 0.198258
• Sterimol/B1: 2.80362
• Sterimol/B2: 3.45068
• Sterimol/B3: 4.31996
• Sterimol/B4: 4.3394
• Sterimol/L: 10.8408

Surface and Volume Properties

• Accessible surface: 341.31
• Positive charged surface: 236.411
• Negative charged surface: 104.898
• Volume: 166
• Hydrophobic surface: 231.255
• Hydrophilic surface: 110.055

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