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CHEMDIV-ZINC05036371

 MMsINC code: MMs00982150
Type: Neutral
Formula: C22H19FN2OS
SMILES:   s1c2cc(n(c2cc1)Cc1ccc(F)cc1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C22H19FN2OS/c1-15(17-5-3-2-4-6-17)24-22(26)20-13-21-19(11-12-27-21)25(20)14-16-7-9-18(23)10-8-16/h2-13,15H,14H2,1H3,(H,24,26)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.471 g/mol  logS: -5.64838  SlogP: 5.7431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124614  Sterimol/B1: 2.18814  Sterimol/B2: 5.9004  Sterimol/B3: 6.21557
  Sterimol/B4: 6.33431  Sterimol/L: 15.3276 
 
 Surface and Volume Properties
  Accessible surface: 625.561  Positive charged surface: 306.973  Negative charged surface: 318.588  Volume: 359
  Hydrophobic surface: 576.215  Hydrophilic surface: 49.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.