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PUBCHEM-ZINC00258104

 MMsINC code: MMs02646882
Type: Neutral
Formula: C14H13F2N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1cc(F)cc(F)c1)CC
InChI:   InChI=1/C14H13F2N3O2S/c1-2-19(8-12(20)18-14-17-3-4-22-14)13(21)9-5-10(15)7-11(16)6-9/h3-7H,2,8H2,1H3,(H,17,18,20)

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Potential Energy
Epot(MMFF94)=66.7135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.339 g/mol  logS: -3.80999  SlogP: 2.5221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929353  Sterimol/B1: 2.5356  Sterimol/B2: 2.82289  Sterimol/B3: 3.84155
  Sterimol/B4: 9.7042  Sterimol/L: 13.4467 
 
 Surface and Volume Properties
  Accessible surface: 515.552  Positive charged surface: 277.895  Negative charged surface: 237.656  Volume: 270.875
  Hydrophobic surface: 403.26  Hydrophilic surface: 112.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.