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COMGENEX-ZINC04607874

 MMsINC code: MMs01152030
Type: Neutral
Formula: C21H26ClN3O2S
SMILES:   Clc1ccc(cc1)-c1nc2SC=C(n2c1)CCN(C(=O)CCCC)CCOC
InChI:   InChI=1/C21H26ClN3O2S/c1-3-4-5-20(26)24(12-13-27-2)11-10-18-15-28-21-23-19(14-25(18)21)16-6-8-17(22)9-7-16/h6-9,14-15H,3-5,10-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=76.7367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.977 g/mol  logS: -5.85768  SlogP: 5.1629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527997  Sterimol/B1: 2.84514  Sterimol/B2: 4.86461  Sterimol/B3: 6.0551
  Sterimol/B4: 6.21819  Sterimol/L: 21.021 
 
 Surface and Volume Properties
  Accessible surface: 725.638  Positive charged surface: 438.356  Negative charged surface: 287.281  Volume: 398.5
  Hydrophobic surface: 640.265  Hydrophilic surface: 85.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.