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COMGENEX-ZINC04796932

 MMsINC code: MMs01162312
Type: Neutral
Formula: C21H21FN2O2S
SMILES:   S(Cc1ccc(F)cc1)C1=NC(C)=C(Cc2cc(OC)ccc2)C(=O)N1C
InChI:   InChI=1/C21H21FN2O2S/c1-14-19(12-16-5-4-6-18(11-16)26-3)20(25)24(2)21(23-14)27-13-15-7-9-17(22)10-8-15/h4-11H,12-13H2,1-3H3

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Potential Energy
Epot(MMFF94)=59.7412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.475 g/mol  logS: -5.86683  SlogP: 4.67857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114119  Sterimol/B1: 2.03639  Sterimol/B2: 4.54152  Sterimol/B3: 4.61011
  Sterimol/B4: 7.55162  Sterimol/L: 19.2084 
 
 Surface and Volume Properties
  Accessible surface: 643.363  Positive charged surface: 415.907  Negative charged surface: 227.456  Volume: 362.625
  Hydrophobic surface: 573.865  Hydrophilic surface: 69.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.