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COMGENEX-ZINC04460949

 MMsINC code: MMs01140675
Type: Neutral
Formula: C21H22N2O2S
SMILES:   S(Cc1ccccc1)C1=NC(C)=C(Cc2ccc(OC)cc2)C(=O)N1C
InChI:   InChI=1/C21H22N2O2S/c1-15-19(13-16-9-11-18(25-3)12-10-16)20(24)23(2)21(22-15)26-14-17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3

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Potential Energy
Epot(MMFF94)=60.1244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.485 g/mol  logS: -5.57185  SlogP: 4.53947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122309  Sterimol/B1: 2.3471  Sterimol/B2: 2.63625  Sterimol/B3: 7.06586
  Sterimol/B4: 7.15929  Sterimol/L: 18.9844 
 
 Surface and Volume Properties
  Accessible surface: 635.958  Positive charged surface: 427.272  Negative charged surface: 208.686  Volume: 359.125
  Hydrophobic surface: 566.594  Hydrophilic surface: 69.364
 
 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.