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PUBCHEM-ZINC00309297

 MMsINC code: MMs02652429
Type: Neutral
Formula: C14H19FN2O4S
SMILES:   S(=O)(=O)(N(CC(=O)NCC1OCCC1)c1ccccc1F)C
InChI:   InChI=1/C14H19FN2O4S/c1-22(19,20)17(13-7-3-2-6-12(13)15)10-14(18)16-9-11-5-4-8-21-11/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,16,18)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.38 g/mol  logS: -2.46101  SlogP: 0.8869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622016  Sterimol/B1: 2.217  Sterimol/B2: 3.49423  Sterimol/B3: 3.76587
  Sterimol/B4: 8.10744  Sterimol/L: 15.5443 
 
 Surface and Volume Properties
  Accessible surface: 551.626  Positive charged surface: 352.268  Negative charged surface: 199.358  Volume: 290.125
  Hydrophobic surface: 449.012  Hydrophilic surface: 102.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.