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COMGENEX-ZINC04752385

 MMsINC code: MMs01157153
Type: Neutral
Formula: C16H20N2O2S
SMILES:   S(CC)C1=NC(C)=C(Cc2ccc(OC)cc2)C(=O)N1C
InChI:   InChI=1/C16H20N2O2S/c1-5-21-16-17-11(2)14(15(19)18(16)3)10-12-6-8-13(20-4)9-7-12/h6-9H,5,10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.414 g/mol  logS: -4.13116  SlogP: 3.09277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142809  Sterimol/B1: 2.51297  Sterimol/B2: 2.75011  Sterimol/B3: 5.69158
  Sterimol/B4: 6.93162  Sterimol/L: 16.1732 
 
 Surface and Volume Properties
  Accessible surface: 557.661  Positive charged surface: 398.409  Negative charged surface: 159.251  Volume: 297.125
  Hydrophobic surface: 461.801  Hydrophilic surface: 95.86
 
 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.