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CHEMBRIDGE-ZINC01054833

 MMsINC code: MMs00654266
Type: Neutral
Formula: C13H12ClNOS
SMILES:   Clc1ccc(NC(=O)c2sc(cc2)CC)cc1
InChI:   InChI=1/C13H12ClNOS/c1-2-11-7-8-12(17-11)13(16)15-10-5-3-9(14)4-6-10/h3-8H,2H2,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=43.2608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.764 g/mol  logS: -4.41099  SlogP: 4.21617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217713  Sterimol/B1: 2.33109  Sterimol/B2: 2.74984  Sterimol/B3: 3.5574
  Sterimol/B4: 5.25719  Sterimol/L: 16.8683 
 
 Surface and Volume Properties
  Accessible surface: 483.298  Positive charged surface: 235.569  Negative charged surface: 247.728  Volume: 238.75
  Hydrophobic surface: 418.554  Hydrophilic surface: 64.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.