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ENAMINE-ZINC03100372

 MMsINC code: MMs01290297
Type: Neutral
Formula: C13H18FNO2S
SMILES:   S(=O)(=O)(N1C(CCCC1C)C)c1ccc(F)cc1
InChI:   InChI=1/C13H18FNO2S/c1-10-4-3-5-11(2)15(10)18(16,17)13-8-6-12(14)7-9-13/h6-11H,3-5H2,1-2H3/t10-,11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.356 g/mol  logS: -3.00199  SlogP: 2.7773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126755  Sterimol/B1: 2.42215  Sterimol/B2: 3.38439  Sterimol/B3: 3.91174
  Sterimol/B4: 7.29663  Sterimol/L: 13.0518 
 
 Surface and Volume Properties
  Accessible surface: 443.758  Positive charged surface: 258.666  Negative charged surface: 185.092  Volume: 245.25
  Hydrophobic surface: 371.551  Hydrophilic surface: 72.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.