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IBS-ZINC02303520

 MMsINC code: MMs01827960
Type: Tautomer
Formula: C20H11F3N4S
SMILES:   s1cccc1-c1nc2nc3c(nc2n1-c1cc(ccc1)C(F)(F)F)cccc3
InChI:   InChI=1/C20H11F3N4S/c21-20(22,23)12-5-3-6-13(11-12)27-18(16-9-4-10-28-16)26-17-19(27)25-15-8-2-1-7-14(15)24-17/h1-11H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.396 g/mol  logS: -8.66053  SlogP: 6.0275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070731  Sterimol/B1: 3.99126  Sterimol/B2: 4.10125  Sterimol/B3: 5.72733
  Sterimol/B4: 6.75662  Sterimol/L: 15.609 
 
 Surface and Volume Properties
  Accessible surface: 592.434  Positive charged surface: 262.246  Negative charged surface: 330.188  Volume: 327
  Hydrophobic surface: 424.722  Hydrophilic surface: 167.712
 
 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: 0
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Parent related molecule:


MMs01827959
IBS-ZINC02303520