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PUBCHEM-ZINC05926366

 MMsINC code: MMs03446833
Type: Neutral
Formula: C12H15F3N4OS
SMILES:   S(C(=O)C(F)(F)F)c1nc(cc(n1)N1CCN(CC1)C)C
InChI:   InChI=1/C12H15F3N4OS/c1-8-7-9(19-5-3-18(2)4-6-19)17-11(16-8)21-10(20)12(13,14)15/h7H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.339 g/mol  logS: -3.97997  SlogP: 2.13772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359489  Sterimol/B1: 2.17095  Sterimol/B2: 2.87429  Sterimol/B3: 3.28087
  Sterimol/B4: 7.50905  Sterimol/L: 15.9276 
 
 Surface and Volume Properties
  Accessible surface: 523.399  Positive charged surface: 324.792  Negative charged surface: 198.607  Volume: 264.5
  Hydrophobic surface: 315.274  Hydrophilic surface: 208.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs03446834
PUBCHEM-ZINC05926366