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KEYORGANICS-ZINC01391057

 MMsINC code: MMs02099655
Type: Neutral
Formula: C11H10FN3O2S
SMILES:   S(=O)(=O)(NNc1nc(F)ccc1)c1ccccc1
InChI:   InChI=1/C11H10FN3O2S/c12-10-7-4-8-11(13-10)14-15-18(16,17)9-5-2-1-3-6-9/h1-8,15H,(H,13,14)

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Potential Energy
Epot(MMFF94)=64.1126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.284 g/mol  logS: -2.68601  SlogP: 1.5261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528033  Sterimol/B1: 2.70782  Sterimol/B2: 2.90327  Sterimol/B3: 4.13653
  Sterimol/B4: 5.89712  Sterimol/L: 14.1326 
 
 Surface and Volume Properties
  Accessible surface: 460.2  Positive charged surface: 212.922  Negative charged surface: 247.278  Volume: 221.875
  Hydrophobic surface: 332.592  Hydrophilic surface: 127.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.