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CHEMBRIDGE-ZINC04741408

 MMsINC code: MMs00782158
Type: Neutral
Formula: C12H17F2N4S+
SMILES:   S=C(Nc1cc(F)cc(F)c1)NN1CC[NH+](CC1)C
InChI:   InChI=1/C12H16F2N4S/c1-17-2-4-18(5-3-17)16-12(19)15-11-7-9(13)6-10(14)8-11/h6-8H,2-5H2,1H3,(H2,15,16,19)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.358 g/mol  logS: -2.84843  SlogP: -0.0035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756789  Sterimol/B1: 3.29452  Sterimol/B2: 3.59334  Sterimol/B3: 3.59376
  Sterimol/B4: 7.36031  Sterimol/L: 14.5855 
 
 Surface and Volume Properties
  Accessible surface: 509.421  Positive charged surface: 325.301  Negative charged surface: 184.119  Volume: 259.875
  Hydrophobic surface: 377.614  Hydrophilic surface: 131.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs00782159
CHEMBRIDGE-ZINC04741408