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CHEMBRIDGE-ZINC04702010

 MMsINC code: MMs00778299
Type: Neutral
Formula: C15H15ClO2S
SMILES:   Clc1ccc(SCCOc2ccccc2OC)cc1
InChI:   InChI=1/C15H15ClO2S/c1-17-14-4-2-3-5-15(14)18-10-11-19-13-8-6-12(16)7-9-13/h2-9H,10-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.802 g/mol  logS: -5.03567  SlogP: 4.5197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00750023  Sterimol/B1: 2.37665  Sterimol/B2: 2.37703  Sterimol/B3: 2.51851
  Sterimol/B4: 7.47774  Sterimol/L: 17.4207 
 
 Surface and Volume Properties
  Accessible surface: 547.547  Positive charged surface: 304.095  Negative charged surface: 243.452  Volume: 275.375
  Hydrophobic surface: 499.879  Hydrophilic surface: 47.668
 
 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.