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KEYORGANICS-ZINC01388995

 MMsINC code: MMs02098337
Type: Neutral
Formula: C19H12FN3OS
SMILES:   s1c(cnc1-c1ccccc1)-c1nn(cc1)C(=O)c1ccc(F)cc1
InChI:   InChI=1/C19H12FN3OS/c20-15-8-6-14(7-9-15)19(24)23-11-10-16(22-23)17-12-21-18(25-17)13-4-2-1-3-5-13/h1-12H

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Potential Energy
Epot(MMFF94)=106.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.389 g/mol  logS: -6.08439  SlogP: 4.5012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000290503  Sterimol/B1: 2.1712  Sterimol/B2: 2.21944  Sterimol/B3: 4.52409
  Sterimol/B4: 6.08271  Sterimol/L: 18.8706 
 
 Surface and Volume Properties
  Accessible surface: 582.227  Positive charged surface: 280.458  Negative charged surface: 301.769  Volume: 311.5
  Hydrophobic surface: 491.4  Hydrophilic surface: 90.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.