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ASINEX-ZINC00616565

 MMsINC code: MMs00141251
Type: Neutral
Formula: C13H17FN2O4S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCOCC1)C)c1ccc(F)cc1
InChI:   InChI=1/C13H17FN2O4S/c1-15(10-13(17)16-6-8-20-9-7-16)21(18,19)12-4-2-11(14)3-5-12/h2-5H,6-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.353 g/mol  logS: -1.95148  SlogP: 0.305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078227  Sterimol/B1: 2.22817  Sterimol/B2: 2.7041  Sterimol/B3: 4.67046
  Sterimol/B4: 7.32611  Sterimol/L: 14.9496 
 
 Surface and Volume Properties
  Accessible surface: 519.453  Positive charged surface: 341.602  Negative charged surface: 177.851  Volume: 272.125
  Hydrophobic surface: 431.314  Hydrophilic surface: 88.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.