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PUBCHEM-ZINC05926366

 MMsINC code: MMs03446834
Type: Ionized
Formula: C12H16F3N4OS+
SMILES:   S(C(=O)C(F)(F)F)c1nc(cc(n1)N1CC[NH+](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/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.347 g/mol  logS: -3.95558  SlogP: 0.72062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100044  Sterimol/B1: 2.282  Sterimol/B2: 3.10829  Sterimol/B3: 3.86634
  Sterimol/B4: 7.12762  Sterimol/L: 14.1955 
 
 Surface and Volume Properties
  Accessible surface: 520.657  Positive charged surface: 318.698  Negative charged surface: 201.959  Volume: 270.875
  Hydrophobic surface: 268.718  Hydrophilic surface: 251.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03446833
PUBCHEM-ZINC05926366