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CHEMDIV-ZINC05036391

 MMsINC code: MMs00982159
Type: Neutral
Formula: C21H16F2N2OS
SMILES:   s1c2cc(n(c2cc1)Cc1ccc(F)cc1)C(=O)Nc1ccc(F)cc1C
InChI:   InChI=1/C21H16F2N2OS/c1-13-10-16(23)6-7-17(13)24-21(26)19-11-20-18(8-9-27-20)25(19)12-14-2-4-15(22)5-3-14/h2-11H,12H2,1H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.434 g/mol  logS: -5.83258  SlogP: 5.85642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560286  Sterimol/B1: 2.88858  Sterimol/B2: 4.23565  Sterimol/B3: 4.39701
  Sterimol/B4: 7.77514  Sterimol/L: 14.8704 
 
 Surface and Volume Properties
  Accessible surface: 600.323  Positive charged surface: 270.063  Negative charged surface: 330.26  Volume: 342
  Hydrophobic surface: 565.284  Hydrophilic surface: 35.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.