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CHEMBRIDGE-ZINC02985904

 MMsINC code: MMs00746141
Type: Neutral
Formula: C16H17ClO2S
SMILES:   Clc1ccc(SCCCOc2ccc(OC)cc2)cc1
InChI:   InChI=1/C16H17ClO2S/c1-18-14-5-7-15(8-6-14)19-11-2-12-20-16-9-3-13(17)4-10-16/h3-10H,2,11-12H2,1H3

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Potential Energy
Epot(MMFF94)=64.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.829 g/mol  logS: -5.23744  SlogP: 4.9098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00745418  Sterimol/B1: 2.37613  Sterimol/B2: 2.37737  Sterimol/B3: 2.74833
  Sterimol/B4: 6.52179  Sterimol/L: 19.2138 
 
 Surface and Volume Properties
  Accessible surface: 576.71  Positive charged surface: 325.609  Negative charged surface: 251.1  Volume: 290.875
  Hydrophobic surface: 526.513  Hydrophilic surface: 50.197
 
 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.