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KEYORGANICS-ZINC04091392

 MMsINC code: MMs02122271
Type: Neutral
Formula: C11H12F3N3OS
SMILES:   s1c2n(nc(c2cc1C(=O)NCCC)C(F)(F)F)C
InChI:   InChI=1/C11H12F3N3OS/c1-3-4-15-9(18)7-5-6-8(11(12,13)14)16-17(2)10(6)19-7/h5H,3-4H2,1-2H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.297 g/mol  logS: -4.01736  SlogP: 3.4641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182463  Sterimol/B1: 2.37472  Sterimol/B2: 2.81537  Sterimol/B3: 4.68776
  Sterimol/B4: 4.72632  Sterimol/L: 15.446 
 
 Surface and Volume Properties
  Accessible surface: 497.071  Positive charged surface: 256.76  Negative charged surface: 234.356  Volume: 236.125
  Hydrophobic surface: 304.736  Hydrophilic surface: 192.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.