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ENAMINE-ZINC06602002

 MMsINC code: MMs01683113
Type: Neutral
Formula: C18H17FN2O5S
SMILES:   S(CC(=O)NNC(=O)COc1ccc(F)cc1)c1cc2OCCOc2cc1
InChI:   InChI=1/C18H17FN2O5S/c19-12-1-3-13(4-2-12)26-10-17(22)20-21-18(23)11-27-14-5-6-15-16(9-14)25-8-7-24-15/h1-6,9H,7-8,10-11H2,(H,20,22)(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.407 g/mol  logS: -5.25264  SlogP: 1.9154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00403185  Sterimol/B1: 2.54309  Sterimol/B2: 2.86444  Sterimol/B3: 2.95986
  Sterimol/B4: 5.3564  Sterimol/L: 23.8596 
 
 Surface and Volume Properties
  Accessible surface: 655.776  Positive charged surface: 389.026  Negative charged surface: 266.75  Volume: 337.125
  Hydrophobic surface: 484.346  Hydrophilic surface: 171.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.