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APOLLO-ZINC02525207

 MMsINC code: MMs00052645
Type: Tautomer
Formula: C12H10F4N2S
SMILES:   S(CCN)c1cc(nc2c1cc(F)cc2)C(F)(F)F
InChI:   InChI=1/C12H10F4N2S/c13-7-1-2-9-8(5-7)10(19-4-3-17)6-11(18-9)12(14,15)16/h1-2,5-6H,3-4,17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9343 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: 0.0225908  Sterimol/B1: 2.2758  Sterimol/B2: 2.8766  Sterimol/B3: 3.78961
  Sterimol/B4: 7.0199  Sterimol/L: 13.9178 
 
 Surface and Volume Properties
  Accessible surface: 464.907  Positive charged surface: 213.252  Negative charged surface: 246.119  Volume: 229.875
  Hydrophobic surface: 247.268  Hydrophilic surface: 217.639
 
 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:


MMs00052644
APOLLO-ZINC02525207