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PUBCHEM-ZINC06453313

 MMsINC code: MMs03741853
Type: Neutral
Formula: C11H12F2N2O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C=O)c1ccc(F)cc1F
InChI:   InChI=1/C11H12F2N2O3S/c12-9-1-2-11(10(13)7-9)19(17,18)15-5-3-14(8-16)4-6-15/h1-2,7-8H,3-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.29 g/mol  logS: -2.0001  SlogP: 0.4275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112078  Sterimol/B1: 2.71264  Sterimol/B2: 3.13803  Sterimol/B3: 4.65973
  Sterimol/B4: 4.79909  Sterimol/L: 13.5839 
 
 Surface and Volume Properties
  Accessible surface: 447.582  Positive charged surface: 262.499  Negative charged surface: 185.084  Volume: 229.75
  Hydrophobic surface: 335.777  Hydrophilic surface: 111.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.