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CHEMBRIDGE-ZINC02983839

 MMsINC code: MMs00745267
Type: Neutral
Formula: C18H21ClO2S
SMILES:   Clc1ccc(SCCCCOc2ccc(OCC)cc2)cc1
InChI:   InChI=1/C18H21ClO2S/c1-2-20-16-7-9-17(10-8-16)21-13-3-4-14-22-18-11-5-15(19)6-12-18/h5-12H,2-4,13-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.883 g/mol  logS: -5.76642  SlogP: 5.69  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00673228  Sterimol/B1: 2.37459  Sterimol/B2: 2.38021  Sterimol/B3: 3.21747
  Sterimol/B4: 5.69242  Sterimol/L: 22.8855 
 
 Surface and Volume Properties
  Accessible surface: 644.315  Positive charged surface: 367.851  Negative charged surface: 276.464  Volume: 328.375
  Hydrophobic surface: 573.055  Hydrophilic surface: 71.26
 
 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.