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KEYORGANICS-ZINC00039192

 MMsINC code: MMs02092222
Type: Neutral
Formula: C15H10ClFN2S
SMILES:   Clc1ccc(cc1)-c1sc(nc1)Nc1ccc(F)cc1
InChI:   InChI=1/C15H10ClFN2S/c16-11-3-1-10(2-4-11)14-9-18-15(20-14)19-13-7-5-12(17)6-8-13/h1-9H,(H,18,19)

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Potential Energy
Epot(MMFF94)=58.4072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.776 g/mol  logS: -5.90102  SlogP: 5.3462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105814  Sterimol/B1: 2.47564  Sterimol/B2: 2.71125  Sterimol/B3: 2.76035
  Sterimol/B4: 5.13299  Sterimol/L: 17.6411 
 
 Surface and Volume Properties
  Accessible surface: 512.715  Positive charged surface: 224.682  Negative charged surface: 288.033  Volume: 261.75
  Hydrophobic surface: 479.319  Hydrophilic surface: 33.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.