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ENAMINE-ZINC05859304

 MMsINC code: MMs01642748
Type: Neutral
Formula: C12H14FN3S
SMILES:   S1CC(=NN=C1NC(C)C)c1ccc(F)cc1
InChI:   InChI=1/C12H14FN3S/c1-8(2)14-12-16-15-11(7-17-12)9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3,(H,14,16)

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Potential Energy
Epot(MMFF94)=56.5422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.329 g/mol  logS: -4.3099  SlogP: 2.6306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305399  Sterimol/B1: 2.23486  Sterimol/B2: 3.95118  Sterimol/B3: 4.04678
  Sterimol/B4: 4.50215  Sterimol/L: 15.2146 
 
 Surface and Volume Properties
  Accessible surface: 470.069  Positive charged surface: 264.671  Negative charged surface: 205.398  Volume: 234.75
  Hydrophobic surface: 336.774  Hydrophilic surface: 133.295
 
 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.