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IBS-ZINC05052486

 MMsINC code: MMs01918981
Type: Tautomer
Formula: C13H12F3N3S
SMILES:   S(\C(\N=C(/N)\C)=C(\C#N)/C(F)(F)F)Cc1ccccc1
InChI:   InChI=1/C13H12F3N3S/c1-9(18)19-12(11(7-17)13(14,15)16)20-8-10-5-3-2-4-6-10/h2-6H,8H2,1H3,(H2,18,19)/b12-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.32 g/mol  logS: -4.82829  SlogP: 4.28068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125334  Sterimol/B1: 2.61781  Sterimol/B2: 3.11327  Sterimol/B3: 4.63467
  Sterimol/B4: 7.00651  Sterimol/L: 14.0955 
 
 Surface and Volume Properties
  Accessible surface: 498.87  Positive charged surface: 227.538  Negative charged surface: 271.332  Volume: 257.875
  Hydrophobic surface: 253.103  Hydrophilic surface: 245.767
 
 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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MMs01918980
IBS-ZINC05052486