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CHEMBRIDGE-ZINC01791412

 MMsINC code: MMs00697736
Type: Neutral
Formula: C16H12ClN3OS
SMILES:   Clc1cc(ccc1)-c1nc(sc1C)NC(=O)c1cccnc1
InChI:   InChI=1/C16H12ClN3OS/c1-10-14(11-4-2-6-13(17)8-11)19-16(22-10)20-15(21)12-5-3-7-18-9-12/h2-9H,1H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=75.5099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.811 g/mol  logS: -5.01096  SlogP: 4.41922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138603  Sterimol/B1: 2.26791  Sterimol/B2: 2.32101  Sterimol/B3: 3.82267
  Sterimol/B4: 7.33453  Sterimol/L: 17.9121 
 
 Surface and Volume Properties
  Accessible surface: 545.313  Positive charged surface: 284.825  Negative charged surface: 260.488  Volume: 287.75
  Hydrophobic surface: 467.749  Hydrophilic surface: 77.564
 
 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.