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PUBCHEM-ZINC06159204

 MMsINC code: MMs03570323
Type: Neutral
Formula: C19H23ClN2OS
SMILES:   Clc1ccc(SC(N(Cc2ccc(O)cc2)CC(C)(C)C)=N)cc1
InChI:   InChI=1/C19H23ClN2OS/c1-19(2,3)13-22(12-14-4-8-16(23)9-5-14)18(21)24-17-10-6-15(20)7-11-17/h4-11,21,23H,12-13H2,1-3H3/b21-18-

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Potential Energy
Epot(MMFF94)=74.5542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.925 g/mol  logS: -5.80234  SlogP: 5.88717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123049  Sterimol/B1: 3.184  Sterimol/B2: 3.50595  Sterimol/B3: 3.73114
  Sterimol/B4: 9.79245  Sterimol/L: 15.3456 
 
 Surface and Volume Properties
  Accessible surface: 610.583  Positive charged surface: 334.709  Negative charged surface: 275.874  Volume: 349.25
  Hydrophobic surface: 470.573  Hydrophilic surface: 140.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.