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ENAMINE-ZINC03292936

 MMsINC code: MMs01354250
Type: Neutral
Formula: C23H20FN3OS
SMILES:   S(CCOc1ccccc1)c1nnc(n1Cc1ccccc1)-c1ccccc1F
InChI:   InChI=1/C23H20FN3OS/c24-21-14-8-7-13-20(21)22-25-26-23(27(22)17-18-9-3-1-4-10-18)29-16-15-28-19-11-5-2-6-12-19/h1-14H,15-17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.497 g/mol  logS: -8.09379  SlogP: 5.57  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462798  Sterimol/B1: 2.34683  Sterimol/B2: 2.88562  Sterimol/B3: 4.68244
  Sterimol/B4: 8.05099  Sterimol/L: 20.3531 
 
 Surface and Volume Properties
  Accessible surface: 674.247  Positive charged surface: 370.028  Negative charged surface: 304.219  Volume: 384.375
  Hydrophobic surface: 600.933  Hydrophilic surface: 73.314
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.