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CHEMDIV-ZINC02948715

 MMsINC code: MMs00896909
Type: Neutral
Formula: C21H22FN3S
SMILES:   S(Cc1cc(F)ccc1)c1nc(NC2CCCCC2)c2c(n1)cccc2
InChI:   InChI=1/C21H22FN3S/c22-16-8-6-7-15(13-16)14-26-21-24-19-12-5-4-11-18(19)20(25-21)23-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10,14H2,(H,23,24,25)

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Potential Energy
Epot(MMFF94)=41.8747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.492 g/mol  logS: -7.3993  SlogP: 6.0722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638662  Sterimol/B1: 2.86201  Sterimol/B2: 3.44437  Sterimol/B3: 4.05995
  Sterimol/B4: 10.2926  Sterimol/L: 16.6424 
 
 Surface and Volume Properties
  Accessible surface: 653.257  Positive charged surface: 394.029  Negative charged surface: 253.693  Volume: 353.5
  Hydrophobic surface: 582.487  Hydrophilic surface: 70.77
 
 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.