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KEYORGANICS-ZINC01401266

 MMsINC code: MMs02106634
Type: Tautomer
Formula: C8H7ClF3N3S
SMILES:   Clc1cc(cnc1SCC(N)=N)C(F)(F)F
InChI:   InChI=1/C8H7ClF3N3S/c9-5-1-4(8(10,11)12)2-15-7(5)16-3-6(13)14/h1-2H,3H2,(H3,13,14)

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Potential Energy
Epot(MMFF94)=38.5457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.678 g/mol  logS: -3.72956  SlogP: 3.09337  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0163333  Sterimol/B1: 2.37361  Sterimol/B2: 2.81514  Sterimol/B3: 4.20755
  Sterimol/B4: 4.78192  Sterimol/L: 13.5884 
 
 Surface and Volume Properties
  Accessible surface: 426.647  Positive charged surface: 186.643  Negative charged surface: 240.005  Volume: 197.375
  Hydrophobic surface: 171.259  Hydrophilic surface: 255.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02106633
KEYORGANICS-ZINC01401266