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PUBCHEM-ZINC03708647

 MMsINC code: MMs03052871
Type: Ionized
Formula: C7H10F3N2S+
SMILES:   s1cc(nc1CC[NH2+]C)C(F)(F)F
InChI:   InChI=1/C7H9F3N2S/c1-11-3-2-6-12-5(4-13-6)7(8,9)10/h4,11H,2-3H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.231 g/mol  logS: -1.07338  SlogP: 1.20907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426571  Sterimol/B1: 2.57896  Sterimol/B2: 2.59418  Sterimol/B3: 3.01051
  Sterimol/B4: 5.46347  Sterimol/L: 12.1952 
 
 Surface and Volume Properties
  Accessible surface: 391.523  Positive charged surface: 222.189  Negative charged surface: 169.334  Volume: 172.75
  Hydrophobic surface: 219.424  Hydrophilic surface: 172.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03052870
PUBCHEM-ZINC03708647