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ASINEX-ZINC00912282

 MMsINC code: MMs00216814
Type: Neutral
Formula: C17H16FN3OS
SMILES:   S(Cc1ccc(F)cc1)c1nnc(n1C)-c1ccc(OC)cc1
InChI:   InChI=1/C17H16FN3OS/c1-21-16(13-5-9-15(22-2)10-6-13)19-20-17(21)23-11-12-3-7-14(18)8-4-12/h3-10H,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9311 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: 0.0294283  Sterimol/B1: 2.07485  Sterimol/B2: 3.13525  Sterimol/B3: 4.13876
  Sterimol/B4: 5.92225  Sterimol/L: 20.346 
 
 Surface and Volume Properties
  Accessible surface: 576.624  Positive charged surface: 348.257  Negative charged surface: 228.367  Volume: 302
  Hydrophobic surface: 494.461  Hydrophilic surface: 82.163
 
 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.