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CHEMBRIDGE-ZINC02994831

 MMsINC code: MMs00748142
Type: Neutral
Formula: C19H21ClO2S
SMILES:   Clc1ccc(SCCCOc2ccc(cc2OC)\C=C\C)cc1
InChI:   InChI=1/C19H21ClO2S/c1-3-5-15-6-11-18(19(14-15)21-2)22-12-4-13-23-17-9-7-16(20)8-10-17/h3,5-11,14H,4,12-13H2,1-2H3/b5-3+

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Potential Energy
Epot(MMFF94)=84.9563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.894 g/mol  logS: -6.66453  SlogP: 5.9429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00684582  Sterimol/B1: 2.37584  Sterimol/B2: 2.37686  Sterimol/B3: 2.56704
  Sterimol/B4: 9.28041  Sterimol/L: 20.263 
 
 Surface and Volume Properties
  Accessible surface: 661.379  Positive charged surface: 381.701  Negative charged surface: 279.678  Volume: 339.125
  Hydrophobic surface: 597.466  Hydrophilic surface: 63.913
 
 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.