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OTAVA-ZINC05375559

 MMsINC code: MMs02595359
Type: Neutral
Formula: C10H9FN2OS
SMILES:   S1\C(\NC(=O)C1C)=N\c1ccc(F)cc1
InChI:   InChI=1/C10H9FN2OS/c1-6-9(14)13-10(15-6)12-8-4-2-7(11)3-5-8/h2-6H,1H3,(H,12,13,14)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=17.7185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.259 g/mol  logS: -3.88792  SlogP: 2.0647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906703  Sterimol/B1: 2.2985  Sterimol/B2: 2.62371  Sterimol/B3: 4.09897
  Sterimol/B4: 4.83319  Sterimol/L: 12.5789 
 
 Surface and Volume Properties
  Accessible surface: 408.958  Positive charged surface: 216.016  Negative charged surface: 192.942  Volume: 191.75
  Hydrophobic surface: 266.366  Hydrophilic surface: 142.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.