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CHEMDIV-ZINC03648684

 MMsINC code: MMs00913798
Type: Neutral
Formula: C22H18ClNO2S
SMILES:   Clc1ccccc1OCCCn1cc(c2c1cccc2)C(=O)c1sccc1
InChI:   InChI=1/C22H18ClNO2S/c23-18-8-2-4-10-20(18)26-13-6-12-24-15-17(16-7-1-3-9-19(16)24)22(25)21-11-5-14-27-21/h1-5,7-11,14-15H,6,12-13H2

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Potential Energy
Epot(MMFF94)=102.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.91 g/mol  logS: -6.22905  SlogP: 6.3227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497845  Sterimol/B1: 2.58979  Sterimol/B2: 3.81188  Sterimol/B3: 4.97275
  Sterimol/B4: 10.8537  Sterimol/L: 18.1892 
 
 Surface and Volume Properties
  Accessible surface: 663.564  Positive charged surface: 311.091  Negative charged surface: 346.63  Volume: 365.625
  Hydrophobic surface: 621.426  Hydrophilic surface: 42.138
 
 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.