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PUBCHEM-ZINC03151291

 MMsINC code: MMs03001784
Type: Neutral
Formula: C12H11F5N2O2S
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)C(F)(F)C(F)(F)F
InChI:   InChI=1/C12H11F5N2O2S/c13-11(14,12(15,16)17)10(21)19-9-7(8(18)20)5-3-1-2-4-6(5)22-9/h1-4H2,(H2,18,20)(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.288 g/mol  logS: -4.67924  SlogP: 3.70164  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0525459  Sterimol/B1: 2.82475  Sterimol/B2: 3.69354  Sterimol/B3: 4.42291
  Sterimol/B4: 5.4268  Sterimol/L: 14.7068 
 
 Surface and Volume Properties
  Accessible surface: 493.341  Positive charged surface: 229.122  Negative charged surface: 264.218  Volume: 249.5
  Hydrophobic surface: 210.64  Hydrophilic surface: 282.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.