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KEYORGANICS-ZINC01382677

 MMsINC code: MMs02094222
Type: Neutral
Formula: C14H9ClF3N3OS
SMILES:   Clc1ccc(NC(=O)c2sc3n(nc(c3c2)C(F)(F)F)C)cc1
InChI:   InChI=1/C14H9ClF3N3OS/c1-21-13-9(11(20-21)14(16,17)18)6-10(23-13)12(22)19-8-4-2-7(15)3-5-8/h2-6H,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=98.9908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.759 g/mol  logS: -6.04653  SlogP: 5.23  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182341  Sterimol/B1: 2.19532  Sterimol/B2: 2.54265  Sterimol/B3: 3.45708
  Sterimol/B4: 7.32756  Sterimol/L: 16.9631 
 
 Surface and Volume Properties
  Accessible surface: 540.755  Positive charged surface: 208.871  Negative charged surface: 326.85  Volume: 278.125
  Hydrophobic surface: 379.608  Hydrophilic surface: 161.147
 
 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.