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ENAMINE-ZINC03197653

 MMsINC code: MMs01303312
Type: Neutral
Formula: C20H12F3N5S
SMILES:   s1c2c(nc1-n1nc(c3c1nc(cc3C(F)(F)F)-c1cccnc1)C)cccc2
InChI:   InChI=1/C20H12F3N5S/c1-11-17-13(20(21,22)23)9-15(12-5-4-8-24-10-12)25-18(17)28(27-11)19-26-14-6-2-3-7-16(14)29-19/h2-10H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.411 g/mol  logS: -7.15822  SlogP: 5.73092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00736456  Sterimol/B1: 2.1647  Sterimol/B2: 2.63798  Sterimol/B3: 2.63831
  Sterimol/B4: 11.8043  Sterimol/L: 15.7011 
 
 Surface and Volume Properties
  Accessible surface: 605.198  Positive charged surface: 295.128  Negative charged surface: 300.032  Volume: 343.375
  Hydrophobic surface: 446.222  Hydrophilic surface: 158.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.