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ENAMINE-ZINC03339790

 MMsINC code: MMs01382417
Type: Neutral
Formula: C17H14F3N3S
SMILES:   s1c2CCCCc2c2c1ncnc2Nc1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C17H14F3N3S/c18-17(19,20)10-5-7-11(8-6-10)23-15-14-12-3-1-2-4-13(12)24-16(14)22-9-21-15/h5-9H,1-4H2,(H,21,22,23)

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Potential Energy
Epot(MMFF94)=82.6171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.38 g/mol  logS: -6.62961  SlogP: 5.64394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332825  Sterimol/B1: 2.23368  Sterimol/B2: 2.94927  Sterimol/B3: 3.67326
  Sterimol/B4: 7.28344  Sterimol/L: 15.4245 
 
 Surface and Volume Properties
  Accessible surface: 538.432  Positive charged surface: 280.601  Negative charged surface: 252.265  Volume: 292.625
  Hydrophobic surface: 367.587  Hydrophilic surface: 170.845
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.