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CHEMBRIDGE-ZINC01781948

 MMsINC code: MMs00697337
Type: Neutral
Formula: C20H14FN3O2S
SMILES:   s1cc(c2c1ncnc2Nc1cc2OCCOc2cc1)-c1ccc(F)cc1
InChI:   InChI=1/C20H14FN3O2S/c21-13-3-1-12(2-4-13)15-10-27-20-18(15)19(22-11-23-20)24-14-5-6-16-17(9-14)26-8-7-25-16/h1-6,9-11H,7-8H2,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.415 g/mol  logS: -7.45521  SlogP: 5.0122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662669  Sterimol/B1: 2.44209  Sterimol/B2: 4.37343  Sterimol/B3: 4.58412
  Sterimol/B4: 8.1183  Sterimol/L: 15.571 
 
 Surface and Volume Properties
  Accessible surface: 582.412  Positive charged surface: 339.716  Negative charged surface: 239.019  Volume: 329.375
  Hydrophobic surface: 493.935  Hydrophilic surface: 88.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.