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ENAMINE-ZINC05041635

 MMsINC code: MMs01578102
Type: Neutral
Formula: C16H8F3N3S
SMILES:   s1c2c(nc1/C(=C\c1ccncc1)/C#N)cc(cc2)C(F)(F)F
InChI:   InChI=1/C16H8F3N3S/c17-16(18,19)12-1-2-14-13(8-12)22-15(23-14)11(9-20)7-10-3-5-21-6-4-10/h1-8H/b11-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.321 g/mol  logS: -4.33446  SlogP: 5.08578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126401  Sterimol/B1: 2.40124  Sterimol/B2: 3.1268  Sterimol/B3: 3.24106
  Sterimol/B4: 5.77617  Sterimol/L: 16.9029 
 
 Surface and Volume Properties
  Accessible surface: 524.874  Positive charged surface: 236.577  Negative charged surface: 288.297  Volume: 271.625
  Hydrophobic surface: 321.801  Hydrophilic surface: 203.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.