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ENAMINE-ZINC02625836

 MMsINC code: MMs01258636
Type: Neutral
Formula: C19H17FN2O2S
SMILES:   S\1\C(=C\c2oc(cc2)-c2ccc(F)cc2)\C(=O)N/C/1=N\C1CCCC1
InChI:   InChI=1/C19H17FN2O2S/c20-13-7-5-12(6-8-13)16-10-9-15(24-16)11-17-18(23)22-19(25-17)21-14-3-1-2-4-14/h5-11,14H,1-4H2,(H,21,22,23)/b17-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.421 g/mol  logS: -6.58308  SlogP: 4.5882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224938  Sterimol/B1: 3.48026  Sterimol/B2: 3.57102  Sterimol/B3: 3.59577
  Sterimol/B4: 7.10766  Sterimol/L: 18.7429 
 
 Surface and Volume Properties
  Accessible surface: 608.191  Positive charged surface: 357.366  Negative charged surface: 250.825  Volume: 323.625
  Hydrophobic surface: 508.179  Hydrophilic surface: 100.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.