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ENAMINE-ZINC03269003

 MMsINC code: MMs01341328
Type: Neutral
Formula: C21H16FN3O2S
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1cc(ccc1)C(=O)C)C)-c1ccc(F)cc1
InChI:   InChI=1/C21H16FN3O2S/c1-12-18-11-19(20(27)23-16-5-3-4-14(10-16)13(2)26)28-21(18)25(24-12)17-8-6-15(22)7-9-17/h3-11H,1-2H3,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.442 g/mol  logS: -6.84727  SlogP: 4.98942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253082  Sterimol/B1: 1.969  Sterimol/B2: 2.98359  Sterimol/B3: 3.5627
  Sterimol/B4: 9.3352  Sterimol/L: 19.2397 
 
 Surface and Volume Properties
  Accessible surface: 653.035  Positive charged surface: 308.912  Negative charged surface: 338.393  Volume: 350.5
  Hydrophobic surface: 559.773  Hydrophilic surface: 93.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.