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APOLLO-ZINC02555833

 MMsINC code: MMs00053214
Type: Tautomer
Formula: C12H11F3N2S
SMILES:   S(CCN)c1cc(nc2c1cccc2)C(F)(F)F
InChI:   InChI=1/C12H11F3N2S/c13-12(14,15)11-7-10(18-6-5-16)8-3-1-2-4-9(8)17-11/h1-4,7H,5-6,16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.294 g/mol  logS: -3.89565  SlogP: 3.6159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226345  Sterimol/B1: 2.28834  Sterimol/B2: 2.52644  Sterimol/B3: 2.86459
  Sterimol/B4: 8.02452  Sterimol/L: 13.9103 
 
 Surface and Volume Properties
  Accessible surface: 461.765  Positive charged surface: 223.375  Negative charged surface: 232.854  Volume: 227
  Hydrophobic surface: 246.44  Hydrophilic surface: 215.325
 
 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:


MMs00053213
APOLLO-ZINC02555833