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APOLLO-ZINC02525209

 MMsINC code: MMs00052649
Type: Tautomer
Formula: C13H13F3N2S
SMILES:   S(CCN)c1cc(nc2c1cc(cc2)C)C(F)(F)F
InChI:   InChI=1/C13H13F3N2S/c1-8-2-3-10-9(6-8)11(19-5-4-17)7-12(18-10)13(14,15)16/h2-3,6-7H,4-5,17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.321 g/mol  logS: -4.36957  SlogP: 3.92432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023915  Sterimol/B1: 2.24451  Sterimol/B2: 2.47709  Sterimol/B3: 2.77312
  Sterimol/B4: 8.70002  Sterimol/L: 13.756 
 
 Surface and Volume Properties
  Accessible surface: 490.217  Positive charged surface: 250.978  Negative charged surface: 233.928  Volume: 242.625
  Hydrophobic surface: 274.463  Hydrophilic surface: 215.754
 
 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:


MMs00052648
APOLLO-ZINC02525209