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ENAMINE-ZINC06840697

 MMsINC code: MMs01702562
Type: Neutral
Formula: C14H15F2N3OS
SMILES:   S1CC(=NN=C1NCC1OCCC1)c1cc(F)ccc1F
InChI:   InChI=1/C14H15F2N3OS/c15-9-3-4-12(16)11(6-9)13-8-21-14(19-18-13)17-7-10-2-1-5-20-10/h3-4,6,10H,1-2,5,7-8H2,(H,17,19)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=74.2096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.356 g/mol  logS: -4.64548  SlogP: 2.5403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228288  Sterimol/B1: 3.26847  Sterimol/B2: 3.45559  Sterimol/B3: 3.52077
  Sterimol/B4: 5.38137  Sterimol/L: 17.4809 
 
 Surface and Volume Properties
  Accessible surface: 529.692  Positive charged surface: 326.188  Negative charged surface: 203.505  Volume: 268.75
  Hydrophobic surface: 422.867  Hydrophilic surface: 106.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.