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ENAMINE-ZINC02625826

 MMsINC code: MMs01258631
Type: Neutral
Formula: C18H18FN3OS
SMILES:   S(Cc1cc(F)c(OC)cc1)c1nnc(n1Cc1ccccc1)C
InChI:   InChI=1/C18H18FN3OS/c1-13-20-21-18(22(13)11-14-6-4-3-5-7-14)24-12-15-8-9-17(23-2)16(19)10-15/h3-10H,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.426 g/mol  logS: -5.37398  SlogP: 4.60762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475741  Sterimol/B1: 2.4876  Sterimol/B2: 2.76784  Sterimol/B3: 3.96684
  Sterimol/B4: 8.14249  Sterimol/L: 16.7725 
 
 Surface and Volume Properties
  Accessible surface: 594.104  Positive charged surface: 353.073  Negative charged surface: 241.031  Volume: 321.25
  Hydrophobic surface: 509.176  Hydrophilic surface: 84.928
 
 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.