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KEYORGANICS-ZINC01395917

 MMsINC code: MMs02103042
Type: Neutral
Formula: C16H10Cl2N2OS
SMILES:   Clc1cc(ccc1Cl)C(=O)c1sc(nc1)Nc1ccccc1
InChI:   InChI=1/C16H10Cl2N2OS/c17-12-7-6-10(8-13(12)18)15(21)14-9-19-16(22-14)20-11-4-2-1-3-5-11/h1-9H,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.241 g/mol  logS: -6.17088  SlogP: 5.4245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012624  Sterimol/B1: 2.79706  Sterimol/B2: 2.969  Sterimol/B3: 4.07663
  Sterimol/B4: 4.54012  Sterimol/L: 17.8972 
 
 Surface and Volume Properties
  Accessible surface: 557.986  Positive charged surface: 239.055  Negative charged surface: 318.931  Volume: 293.125
  Hydrophobic surface: 486.618  Hydrophilic surface: 71.368
 
 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.