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CHEMBRIDGE-ZINC01219996

 MMsINC code: MMs00690099
Type: Neutral
Formula: C21H15FN2OS
SMILES:   s1c2c(nc1-c1cccc(NC(=O)c3ccc(F)cc3)c1C)cccc2
InChI:   InChI=1/C21H15FN2OS/c1-13-16(21-24-18-6-2-3-8-19(18)26-21)5-4-7-17(13)23-20(25)14-9-11-15(22)12-10-14/h2-12H,1H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=100.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.428 g/mol  logS: -7.18109  SlogP: 5.66312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218978  Sterimol/B1: 3.02819  Sterimol/B2: 3.2967  Sterimol/B3: 3.94761
  Sterimol/B4: 6.76638  Sterimol/L: 18.7849 
 
 Surface and Volume Properties
  Accessible surface: 600.198  Positive charged surface: 297.353  Negative charged surface: 302.845  Volume: 332.25
  Hydrophobic surface: 553.048  Hydrophilic surface: 47.15
 
 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.