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CHEMBRIDGE-ZINC00505822

 MMsINC code: MMs00630470
Type: Neutral
Formula: C17H15ClN2OS
SMILES:   Clc1cc(-c2sc3c(n2)cccc3)c(NC(=O)CCC)cc1
InChI:   InChI=1/C17H15ClN2OS/c1-2-5-16(21)19-13-9-8-11(18)10-12(13)17-20-14-6-3-4-7-15(14)22-17/h3-4,6-10H,2,5H2,1H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=72.5372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.839 g/mol  logS: -6.41638  SlogP: 5.3553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215117  Sterimol/B1: 2.62829  Sterimol/B2: 2.89695  Sterimol/B3: 3.00407
  Sterimol/B4: 10.6869  Sterimol/L: 15.3237 
 
 Surface and Volume Properties
  Accessible surface: 568.704  Positive charged surface: 304.405  Negative charged surface: 264.299  Volume: 301.125
  Hydrophobic surface: 490.839  Hydrophilic surface: 77.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.