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CHEMBRIDGE-ZINC00467255

 MMsINC code: MMs00625279
Type: Neutral
Formula: C17H15ClN2O2S
SMILES:   Clc1cc2nc(sc2cc1C)NC(=O)c1ccc(OCC)cc1
InChI:   InChI=1/C17H15ClN2O2S/c1-3-22-12-6-4-11(5-7-12)16(21)20-17-19-14-9-13(18)10(2)8-15(14)23-17/h4-9H,3H2,1-2H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=67.1943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.838 g/mol  logS: -5.91407  SlogP: 4.90912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00426512  Sterimol/B1: 2.37538  Sterimol/B2: 2.51257  Sterimol/B3: 3.63715
  Sterimol/B4: 4.82266  Sterimol/L: 20.0897 
 
 Surface and Volume Properties
  Accessible surface: 596.128  Positive charged surface: 311.415  Negative charged surface: 284.714  Volume: 310.875
  Hydrophobic surface: 496.711  Hydrophilic surface: 99.417
 
 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.