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ENAMINE-ZINC05131307

 MMsINC code: MMs01592519
Type: Neutral
Formula: C18H18FN3OS
SMILES:   S(Cc1ccc(F)cc1)c1nnc(n1CC)-c1ccccc1OC
InChI:   InChI=1/C18H18FN3OS/c1-3-22-17(15-6-4-5-7-16(15)23-2)20-21-18(22)24-12-13-8-10-14(19)11-9-13/h4-11H,3,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.426 g/mol  logS: -6.62666  SlogP: 4.9378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681443  Sterimol/B1: 2.07478  Sterimol/B2: 2.69281  Sterimol/B3: 5.80067
  Sterimol/B4: 7.0208  Sterimol/L: 18.4297 
 
 Surface and Volume Properties
  Accessible surface: 598.009  Positive charged surface: 359.065  Negative charged surface: 238.944  Volume: 321.75
  Hydrophobic surface: 506.668  Hydrophilic surface: 91.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.