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ENAMINE-ZINC06111871

 MMsINC code: MMs01656884
Type: Neutral
Formula: C22H18N2O2S
SMILES:   s1c2N=CN(CC(=O)c3cc(ccc3C)C)C(=O)c2cc1-c1ccccc1
InChI:   InChI=1/C22H18N2O2S/c1-14-8-9-15(2)17(10-14)19(25)12-24-13-23-21-18(22(24)26)11-20(27-21)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3

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Potential Energy
Epot(MMFF94)=86.3904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.464 g/mol  logS: -7.38902  SlogP: 5.03044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610771  Sterimol/B1: 2.47157  Sterimol/B2: 2.6881  Sterimol/B3: 5.58617
  Sterimol/B4: 6.55002  Sterimol/L: 19.8422 
 
 Surface and Volume Properties
  Accessible surface: 628.034  Positive charged surface: 334.331  Negative charged surface: 293.703  Volume: 352.75
  Hydrophobic surface: 542.79  Hydrophilic surface: 85.244
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.