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ENAMINE-ZINC04176803

 MMsINC code: MMs01532472
Type: Neutral
Formula: C23H18N2O2S
SMILES:   s1cccc1C(=O)\C=C\c1cn(nc1-c1ccc(OC)cc1)-c1ccccc1
InChI:   InChI=1/C23H18N2O2S/c1-27-20-12-9-17(10-13-20)23-18(11-14-21(26)22-8-5-15-28-22)16-25(24-23)19-6-3-2-4-7-19/h2-16H,1H3/b14-11+

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Potential Energy
Epot(MMFF94)=104.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.475 g/mol  logS: -6.36965  SlogP: 5.5055  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0171927  Sterimol/B1: 2.54467  Sterimol/B2: 3.37538  Sterimol/B3: 8.32129
  Sterimol/B4: 8.71161  Sterimol/L: 16.6208 
 
 Surface and Volume Properties
  Accessible surface: 683.044  Positive charged surface: 332.796  Negative charged surface: 350.248  Volume: 370.625
  Hydrophobic surface: 605.164  Hydrophilic surface: 77.88
 
 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.