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PUBCHEM-ZINC03696366

 MMsINC code: MMs03046325
Type: Neutral
Formula: C17H14F3N3S
SMILES:   s1cccc1Cc1nn(c2NCCc12)-c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C17H14F3N3S/c18-17(19,20)11-3-1-4-12(9-11)23-16-14(6-7-21-16)15(22-23)10-13-5-2-8-24-13/h1-5,8-9,21H,6-7,10H2

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Potential Energy
Epot(MMFF94)=169.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.38 g/mol  logS: -4.64945  SlogP: 4.82284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126855  Sterimol/B1: 2.30444  Sterimol/B2: 5.26164  Sterimol/B3: 5.27942
  Sterimol/B4: 5.88323  Sterimol/L: 15.0103 
 
 Surface and Volume Properties
  Accessible surface: 563.62  Positive charged surface: 278.097  Negative charged surface: 285.523  Volume: 298.875
  Hydrophobic surface: 404.921  Hydrophilic surface: 158.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.