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ENAMINE-ZINC03391989

 MMsINC code: MMs01414078
Type: Neutral
Formula: C25H26N2O3S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)Nc1ccccc1Cc1ccccc1)cccc2)CC
InChI:   InChI=1/C25H26N2O3S/c1-2-31(29,30)27-18-22-14-7-6-12-20(22)17-24(27)25(28)26-23-15-9-8-13-21(23)16-19-10-4-3-5-11-19/h3-15,24H,2,16-18H2,1H3,(H,26,28)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.56 g/mol  logS: -5.55292  SlogP: 4.25884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141533  Sterimol/B1: 2.14067  Sterimol/B2: 2.49005  Sterimol/B3: 6.17989
  Sterimol/B4: 10.9663  Sterimol/L: 16.0895 
 
 Surface and Volume Properties
  Accessible surface: 655.305  Positive charged surface: 377.696  Negative charged surface: 277.609  Volume: 414.25
  Hydrophobic surface: 577.973  Hydrophilic surface: 77.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.