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CHEMBRIDGE-ZINC04824552

 MMsINC code: MMs00793779
Type: Neutral
Formula: C17H15ClN2O2S
SMILES:   Clc1cc2sc(nc2cc1)NC(=O)c1ccccc1OCCC
InChI:   InChI=1/C17H15ClN2O2S/c1-2-9-22-14-6-4-3-5-12(14)16(21)20-17-19-13-8-7-11(18)10-15(13)23-17/h3-8,10H,2,9H2,1H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=70.6176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.838 g/mol  logS: -5.95537  SlogP: 4.9908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00678003  Sterimol/B1: 2.37749  Sterimol/B2: 2.38281  Sterimol/B3: 2.57067
  Sterimol/B4: 9.45615  Sterimol/L: 16.8777 
 
 Surface and Volume Properties
  Accessible surface: 595.243  Positive charged surface: 316.874  Negative charged surface: 278.369  Volume: 308.75
  Hydrophobic surface: 503.021  Hydrophilic surface: 92.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.