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CHEMBRIDGE-ZINC02984000

 MMsINC code: MMs00745338
Type: Neutral
Formula: C17H19ClO2S
SMILES:   Clc1ccc(SCCCOc2ccccc2OCC)cc1
InChI:   InChI=1/C17H19ClO2S/c1-2-19-16-6-3-4-7-17(16)20-12-5-13-21-15-10-8-14(18)9-11-15/h3-4,6-11H,2,5,12-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.856 g/mol  logS: -5.56465  SlogP: 5.2999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0086257  Sterimol/B1: 1.969  Sterimol/B2: 2.37758  Sterimol/B3: 2.37997
  Sterimol/B4: 8.44334  Sterimol/L: 19.2436 
 
 Surface and Volume Properties
  Accessible surface: 610.444  Positive charged surface: 339.637  Negative charged surface: 270.806  Volume: 312.25
  Hydrophobic surface: 541.87  Hydrophilic surface: 68.574
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.