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COMGENEX-ZINC04734738

 MMsINC code: MMs01156343
Type: Neutral
Formula: C22H25ClN2O2S
SMILES:   Clc1ccccc1C1SCC(N1C(=O)C(C)C)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C22H25ClN2O2S/c1-14(2)21(27)25-19(13-28-22(25)17-11-7-8-12-18(17)23)20(26)24-15(3)16-9-5-4-6-10-16/h4-12,14-15,19,22H,13H2,1-3H3,(H,24,26)/t15-,19-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.973 g/mol  logS: -5.85934  SlogP: 5.007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118939  Sterimol/B1: 2.3366  Sterimol/B2: 2.72424  Sterimol/B3: 6.38534
  Sterimol/B4: 6.60342  Sterimol/L: 17.6634 
 
 Surface and Volume Properties
  Accessible surface: 658.813  Positive charged surface: 362.421  Negative charged surface: 296.393  Volume: 394
  Hydrophobic surface: 542.227  Hydrophilic surface: 116.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.