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APOLLO-ZINC02170121

 MMsINC code: MMs00051049
Type: Neutral
Formula: C8H6F3NOS
SMILES:   S=C(N)c1ccc(OC(F)(F)F)cc1
InChI:   InChI=1/C8H6F3NOS/c9-8(10,11)13-6-3-1-5(2-4-6)7(12)14/h1-4H,(H2,12,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.202 g/mol  logS: -3.87972  SlogP: 2.6393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03366  Sterimol/B1: 2.42114  Sterimol/B2: 2.63986  Sterimol/B3: 3.344
  Sterimol/B4: 4.85023  Sterimol/L: 12.5137 
 
 Surface and Volume Properties
  Accessible surface: 373.061  Positive charged surface: 130.694  Negative charged surface: 242.367  Volume: 167.875
  Hydrophobic surface: 125.669  Hydrophilic surface: 247.392
 
 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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Ions/Tautomers related molecules: no related molecules available.