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IFLAB-ZINC04483225

 MMsINC code: MMs02053731
Type: Neutral
Formula: C22H23FN2O2S
SMILES:   S(=O)(=O)(c1cnc2c(cc(F)cc2)c1N1CC(CCC1)C)c1ccc(cc1)C
InChI:   InChI=1/C22H23FN2O2S/c1-15-5-8-18(9-6-15)28(26,27)21-13-24-20-10-7-17(23)12-19(20)22(21)25-11-3-4-16(2)14-25/h5-10,12-13,16H,3-4,11,14H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.502 g/mol  logS: -5.5902  SlogP: 4.75142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236762  Sterimol/B1: 2.52962  Sterimol/B2: 5.60854  Sterimol/B3: 6.28736
  Sterimol/B4: 6.41952  Sterimol/L: 14.4827 
 
 Surface and Volume Properties
  Accessible surface: 586.407  Positive charged surface: 342.804  Negative charged surface: 240.463  Volume: 363.125
  Hydrophobic surface: 488.801  Hydrophilic surface: 97.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.