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KEYORGANICS-ZINC01390178

 MMsINC code: MMs02099105
Type: Neutral
Formula: C19H15FN2S
SMILES:   S(Cc1ccc(F)cc1)c1nnc-2c(c1)CCc1c-2cccc1
InChI:   InChI=1/C19H15FN2S/c20-16-9-5-13(6-10-16)12-23-18-11-15-8-7-14-3-1-2-4-17(14)19(15)22-21-18/h1-6,9-11H,7-8,12H2

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Potential Energy
Epot(MMFF94)=72.3829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.407 g/mol  logS: -6.44263  SlogP: 4.93994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368419  Sterimol/B1: 3.48844  Sterimol/B2: 3.51537  Sterimol/B3: 3.67102
  Sterimol/B4: 6.00748  Sterimol/L: 18.7783 
 
 Surface and Volume Properties
  Accessible surface: 571.855  Positive charged surface: 299.019  Negative charged surface: 268.114  Volume: 301.25
  Hydrophobic surface: 494.652  Hydrophilic surface: 77.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.