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CHEMBRIDGE-ZINC02985425

 MMsINC code: MMs00745907
Type: Neutral
Formula: C17H19ClO2S
SMILES:   Clc1ccc(SCCCOc2ccc(cc2OC)C)cc1
InChI:   InChI=1/C17H19ClO2S/c1-13-4-9-16(17(12-13)19-2)20-10-3-11-21-15-7-5-14(18)6-8-15/h4-9,12H,3,10-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.856 g/mol  logS: -5.71136  SlogP: 5.21822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00834418  Sterimol/B1: 2.3767  Sterimol/B2: 2.42679  Sterimol/B3: 2.51216
  Sterimol/B4: 7.4809  Sterimol/L: 19.1918 
 
 Surface and Volume Properties
  Accessible surface: 605.868  Positive charged surface: 351.523  Negative charged surface: 254.346  Volume: 309.625
  Hydrophobic surface: 556.997  Hydrophilic surface: 48.871
 
 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.