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COMGENEX-ZINC06739713

MMsINC code: MMs01198588

Type: Neutral
Formula: C22H17FN2OS
SMILES:   S(Cc1ccc(cc1)C)C1=Nc2c(cccc2)C(=O)N1c1ccc(F)cc1
InChI:   InChI=1/C22H17FN2OS/c1-15-6-8-16(9-7-15)14-27-22-24-20-5-3-2-4-19(20)21(26)25(22)18-12-10-17(23)11-13-18/h2-13H,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.8203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.455 g/mol  logS: -7.49396  SlogP: 5.98182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762241  Sterimol/B1: 3.62226  Sterimol/B2: 3.62234  Sterimol/B3: 5.79804
  Sterimol/B4: 8.1012  Sterimol/L: 16.8636 
 
 Surface and Volume Properties
  Accessible surface: 641.024  Positive charged surface: 349.4  Negative charged surface: 291.624  Volume: 352.125
  Hydrophobic surface: 581.786  Hydrophilic surface: 59.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.