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COMGENEX-ZINC04806617

 MMsINC code: MMs01163379
Type: Neutral
Formula: C21H21FN2O2S
SMILES:   S(Cc1cc(F)ccc1)C1=NC(C)=C(Cc2cc(OC)ccc2)C(=O)N1C
InChI:   InChI=1/C21H21FN2O2S/c1-14-19(12-15-6-5-9-18(11-15)26-3)20(25)24(2)21(23-14)27-13-16-7-4-8-17(22)10-16/h4-11H,12-13H2,1-3H3

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Potential Energy
Epot(MMFF94)=59.6489 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: 0.115726  Sterimol/B1: 2.04674  Sterimol/B2: 4.64582  Sterimol/B3: 4.75128
  Sterimol/B4: 7.58427  Sterimol/L: 18.9439 
 
 Surface and Volume Properties
  Accessible surface: 644.126  Positive charged surface: 417.117  Negative charged surface: 227.01  Volume: 362.375
  Hydrophobic surface: 574.628  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.