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ALFAAESAR-ZINC02389382

 MMsINC code: MMs00023067
Type: Neutral
Formula: C8H10O2S
SMILES:   s1cccc1C1(OCCO1)C
InChI:   InChI=1/C8H10O2S/c1-8(9-4-5-10-8)7-3-2-6-11-7/h2-3,6H,4-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.232 g/mol  logS: -1.9824  SlogP: 2.2791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190379  Sterimol/B1: 2.01597  Sterimol/B2: 3.48939  Sterimol/B3: 3.68982
  Sterimol/B4: 5.55698  Sterimol/L: 10.3836 
 
 Surface and Volume Properties
  Accessible surface: 349.623  Positive charged surface: 217.236  Negative charged surface: 132.387  Volume: 158
  Hydrophobic surface: 315.707  Hydrophilic surface: 33.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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
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Ions/Tautomers related molecules: no related molecules available.