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APOLLO-ZINC02525208

 MMsINC code: MMs00052647
Type: Tautomer
Formula: C12H10F4N2S
SMILES:   S(CCN)c1cc(nc2c1cccc2F)C(F)(F)F
InChI:   InChI=1/C12H10F4N2S/c13-8-3-1-2-7-9(19-5-4-17)6-10(12(14,15)16)18-11(7)8/h1-3,6H,4-5,17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.284 g/mol  logS: -4.19063  SlogP: 3.755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224873  Sterimol/B1: 2.28568  Sterimol/B2: 2.52892  Sterimol/B3: 2.86722
  Sterimol/B4: 8.03512  Sterimol/L: 13.9056 
 
 Surface and Volume Properties
  Accessible surface: 468.385  Positive charged surface: 216.827  Negative charged surface: 246.022  Volume: 229.75
  Hydrophobic surface: 251.725  Hydrophilic surface: 216.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00052646
APOLLO-ZINC02525208