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ENAMINE-ZINC02625863

 MMsINC code: MMs01258654
Type: Neutral
Formula: C18H18FN3OS
SMILES:   S(Cc1cc(F)c(OC)cc1)c1nnc(n1CC)-c1ccccc1
InChI:   InChI=1/C18H18FN3OS/c1-3-22-17(14-7-5-4-6-8-14)20-21-18(22)24-12-13-9-10-16(23-2)15(19)11-13/h4-11H,3,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8929 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: 0.0331389  Sterimol/B1: 2.43131  Sterimol/B2: 3.30623  Sterimol/B3: 4.03667
  Sterimol/B4: 6.63237  Sterimol/L: 20.1644 
 
 Surface and Volume Properties
  Accessible surface: 590.892  Positive charged surface: 356.597  Negative charged surface: 234.295  Volume: 322.75
  Hydrophobic surface: 496.026  Hydrophilic surface: 94.866
 
 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.