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IFLAB-ZINC04483224

 MMsINC code: MMs02053730
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.89 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: 0.244312  Sterimol/B1: 2.35684  Sterimol/B2: 5.04455  Sterimol/B3: 6.14896
  Sterimol/B4: 6.33022  Sterimol/L: 14.8363 
 
 Surface and Volume Properties
  Accessible surface: 582.13  Positive charged surface: 334.392  Negative charged surface: 244.944  Volume: 366.375
  Hydrophobic surface: 487.771  Hydrophilic surface: 94.359
 
 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.