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ENAMINE-ZINC05392416

 MMsINC code: MMs01609901
Type: Neutral
Formula: C14H12FN3OS
SMILES:   s1c2n(nc(c2cc1C(=O)NC)C)-c1ccc(F)cc1
InChI:   InChI=1/C14H12FN3OS/c1-8-11-7-12(13(19)16-2)20-14(11)18(17-8)10-5-3-9(15)4-6-10/h3-7H,1-2H3,(H,16,19)

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Potential Energy
Epot(MMFF94)=70.3414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.334 g/mol  logS: -4.71114  SlogP: 2.89412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266321  Sterimol/B1: 2.02554  Sterimol/B2: 2.52872  Sterimol/B3: 2.97363
  Sterimol/B4: 8.97388  Sterimol/L: 14.6531 
 
 Surface and Volume Properties
  Accessible surface: 502.811  Positive charged surface: 271.438  Negative charged surface: 225.696  Volume: 255.5
  Hydrophobic surface: 438.617  Hydrophilic surface: 64.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.