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CHEMBRIDGE-ZINC04614033

 MMsINC code: MMs00773210
Type: Neutral
Formula: C20H17FN2S
SMILES:   s1cccc1C1N(N=C(C1)c1ccc(cc1)C)c1ccc(F)cc1
InChI:   InChI=1/C20H17FN2S/c1-14-4-6-15(7-5-14)18-13-19(20-3-2-12-24-20)23(22-18)17-10-8-16(21)9-11-17/h2-12,19H,13H2,1H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=87.2259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.434 g/mol  logS: -5.75552  SlogP: 5.64682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057377  Sterimol/B1: 3.74355  Sterimol/B2: 4.01052  Sterimol/B3: 5.56476
  Sterimol/B4: 6.07516  Sterimol/L: 15.8171 
 
 Surface and Volume Properties
  Accessible surface: 585.143  Positive charged surface: 302.802  Negative charged surface: 282.341  Volume: 321.25
  Hydrophobic surface: 573.312  Hydrophilic surface: 11.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.