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PUBCHEM-ZINC06779497

 MMsINC code: MMs03859395
Type: Neutral
Formula: C14H22F2N2O2S
SMILES:   S(=O)(=O)(N(CCN(CC)CC)CC)c1c(F)cccc1F
InChI:   InChI=1/C14H22F2N2O2S/c1-4-17(5-2)10-11-18(6-3)21(19,20)14-12(15)8-7-9-13(14)16/h7-9H,4-6,10-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.404 g/mol  logS: -2.76792  SlogP: 2.3172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26175  Sterimol/B1: 2.31424  Sterimol/B2: 5.60235  Sterimol/B3: 5.98951
  Sterimol/B4: 6.94276  Sterimol/L: 12.4064 
 
 Surface and Volume Properties
  Accessible surface: 521.51  Positive charged surface: 324.805  Negative charged surface: 196.704  Volume: 293.75
  Hydrophobic surface: 407.316  Hydrophilic surface: 114.194
 
 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


MMs03859396
PUBCHEM-ZINC06779497