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APOLLO-ZINC01690590

 MMsINC code: MMs00049816
Type: Neutral
Formula: C9H10OS
SMILES:   S(CC(=O)C)c1ccccc1
InChI:   InChI=1/C9H10OS/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6H,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.244 g/mol  logS: -2.74499  SlogP: 2.3677  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0162258  Sterimol/B1: 2.37513  Sterimol/B2: 2.37516  Sterimol/B3: 3.65974
  Sterimol/B4: 4.23712  Sterimol/L: 12.6208 
 
 Surface and Volume Properties
  Accessible surface: 367.341  Positive charged surface: 193.47  Negative charged surface: 173.87  Volume: 166.375
  Hydrophobic surface: 296.143  Hydrophilic surface: 71.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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
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Ions/Tautomers related molecules: no related molecules available.