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PUBCHEM-ZINC02790184

 MMsINC code: MMs02927304
Type: Neutral
Formula: C11H12F3N3OS
SMILES:   S(CC(=O)NCC=C)c1nc(cc(n1)C)C(F)(F)F
InChI:   InChI=1/C11H12F3N3OS/c1-3-4-15-9(18)6-19-10-16-7(2)5-8(17-10)11(12,13)14/h3,5H,1,4,6H2,2H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.297 g/mol  logS: -4.10254  SlogP: 2.50962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207574  Sterimol/B1: 1.969  Sterimol/B2: 2.69383  Sterimol/B3: 2.84507
  Sterimol/B4: 6.98862  Sterimol/L: 16.7275 
 
 Surface and Volume Properties
  Accessible surface: 519.062  Positive charged surface: 254.962  Negative charged surface: 264.1  Volume: 243.125
  Hydrophobic surface: 241.93  Hydrophilic surface: 277.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.