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ENAMINE-ZINC05860734

 MMsINC code: MMs01642974
Type: Neutral
Formula: C17H16FN3OS
SMILES:   S(Cc1cc(OC)ccc1)c1nnc(n1C)-c1ccc(F)cc1
InChI:   InChI=1/C17H16FN3OS/c1-21-16(13-6-8-14(18)9-7-13)19-20-17(21)23-11-12-4-3-5-15(10-12)22-2/h3-10H,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.399 g/mol  logS: -6.29945  SlogP: 4.5477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462432  Sterimol/B1: 1.99436  Sterimol/B2: 3.80879  Sterimol/B3: 4.45995
  Sterimol/B4: 5.78389  Sterimol/L: 19.4483 
 
 Surface and Volume Properties
  Accessible surface: 577.376  Positive charged surface: 350.165  Negative charged surface: 227.211  Volume: 305.125
  Hydrophobic surface: 494.756  Hydrophilic surface: 82.62
 
 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.