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IBS-ZINC00535652

 MMsINC code: MMs01749341
Type: Tautomer
Formula: C20H16N2S
SMILES:   s1cccc1-c1nc([nH]c1-c1ccccc1)-c1ccccc1C
InChI:   InChI=1/C20H16N2S/c1-14-8-5-6-11-16(14)20-21-18(15-9-3-2-4-10-15)19(22-20)17-12-7-13-23-17/h2-13H,1H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.428 g/mol  logS: -7.56159  SlogP: 5.78062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358621  Sterimol/B1: 3.13901  Sterimol/B2: 3.45166  Sterimol/B3: 4.34682
  Sterimol/B4: 7.37034  Sterimol/L: 15.196 
 
 Surface and Volume Properties
  Accessible surface: 557.226  Positive charged surface: 301.45  Negative charged surface: 255.776  Volume: 312.75
  Hydrophobic surface: 534.594  Hydrophilic surface: 22.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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MMs01749340
IBS-ZINC00535652