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CHEMDIV-ZINC04922076

 MMsINC code: MMs00967946
Type: Neutral
Formula: C22H21FN2OS
SMILES:   S(CC(=O)Nc1cc(F)c(cc1)C)c1c2CCCCc2nc2c1cccc2
InChI:   InChI=1/C22H21FN2OS/c1-14-10-11-15(12-18(14)23)24-21(26)13-27-22-16-6-2-4-8-19(16)25-20-9-5-3-7-17(20)22/h2,4,6,8,10-12H,3,5,7,9,13H2,1H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=95.2637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.487 g/mol  logS: -6.53551  SlogP: 5.29186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397417  Sterimol/B1: 3.09114  Sterimol/B2: 3.99405  Sterimol/B3: 5.56083
  Sterimol/B4: 6.59974  Sterimol/L: 17.8894 
 
 Surface and Volume Properties
  Accessible surface: 648.56  Positive charged surface: 392.009  Negative charged surface: 252.23  Volume: 358.375
  Hydrophobic surface: 567.378  Hydrophilic surface: 81.182
 
 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.