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PUBCHEM-ZINC05853781

 MMsINC code: MMs03418409
Type: Neutral
Formula: C6H7F3N2S
SMILES:   s1cc(nc1NCC)C(F)(F)F
InChI:   InChI=1/C6H7F3N2S/c1-2-10-5-11-4(3-12-5)6(7,8)9/h3H,2H2,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.196 g/mol  logS: -2.18939  SlogP: 2.9052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351383  Sterimol/B1: 2.57559  Sterimol/B2: 2.69249  Sterimol/B3: 3.21459
  Sterimol/B4: 4.26666  Sterimol/L: 11.8975 
 
 Surface and Volume Properties
  Accessible surface: 355.447  Positive charged surface: 161.122  Negative charged surface: 194.326  Volume: 151.75
  Hydrophobic surface: 173.585  Hydrophilic surface: 181.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.