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ENAMINE-ZINC06585083

 MMsINC code: MMs01677885
Type: Neutral
Formula: C16H13FN2OS2
SMILES:   s1c2cc(NC(=O)Cc3ccccc3F)ccc2nc1SC
InChI:   InChI=1/C16H13FN2OS2/c1-21-16-19-13-7-6-11(9-14(13)22-16)18-15(20)8-10-4-2-3-5-12(10)17/h2-7,9H,8H2,1H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.423 g/mol  logS: -6.01957  SlogP: 4.33847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499546  Sterimol/B1: 3.38513  Sterimol/B2: 3.68451  Sterimol/B3: 3.86401
  Sterimol/B4: 5.81686  Sterimol/L: 17.6975 
 
 Surface and Volume Properties
  Accessible surface: 566.095  Positive charged surface: 289.694  Negative charged surface: 276.401  Volume: 291.375
  Hydrophobic surface: 461.759  Hydrophilic surface: 104.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.