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CHEMDIV-ZINC04914000

 MMsINC code: MMs00965705
Type: Tautomer
Formula: C21H18FN3S
SMILES:   S(Cc1cc(F)ccc1)c1nc2c(n1Cc1ccccc1C)cncc2
InChI:   InChI=1/C21H18FN3S/c1-15-5-2-3-7-17(15)13-25-20-12-23-10-9-19(20)24-21(25)26-14-16-6-4-8-18(22)11-16/h2-12H,13-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.46 g/mol  logS: -6.36829  SlogP: 5.75222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152241  Sterimol/B1: 2.13335  Sterimol/B2: 2.82756  Sterimol/B3: 6.55654
  Sterimol/B4: 9.94218  Sterimol/L: 14.46 
 
 Surface and Volume Properties
  Accessible surface: 612.02  Positive charged surface: 364.339  Negative charged surface: 247.68  Volume: 346.875
  Hydrophobic surface: 547.166  Hydrophilic surface: 64.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00965704
CHEMDIV-ZINC04914000