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IBS-ZINC05054442

 MMsINC code: MMs01919978
Type: Neutral
Formula: C13H9F6N3S
SMILES:   S(\C(\N=C(/N)\C(F)(F)F)=C(/C#N)\C(F)(F)F)Cc1ccccc1
InChI:   InChI=1/C13H9F6N3S/c14-12(15,16)9(6-20)10(22-11(21)13(17,18)19)23-7-8-4-2-1-3-5-8/h1-5H,7H2,(H2,21,22)/b10-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.29 g/mol  logS: -5.90392  SlogP: 5.24298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115239  Sterimol/B1: 3.47273  Sterimol/B2: 3.89177  Sterimol/B3: 5.16912
  Sterimol/B4: 5.45706  Sterimol/L: 14.651 
 
 Surface and Volume Properties
  Accessible surface: 516.165  Positive charged surface: 177.415  Negative charged surface: 338.75  Volume: 263.625
  Hydrophobic surface: 205.804  Hydrophilic surface: 310.361
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.