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IFLAB-ZINC04315518

 MMsINC code: MMs02039640
Type: Neutral
Formula: C21H21FN2O3S
SMILES:   S(=O)(=O)(c1cnc2c(cc(F)cc2)c1N1CCOCC1)c1cc(C)c(cc1)C
InChI:   InChI=1/C21H21FN2O3S/c1-14-3-5-17(11-15(14)2)28(25,26)20-13-23-19-6-4-16(22)12-18(19)21(20)24-7-9-27-10-8-24/h3-6,11-13H,7-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.474 g/mol  logS: -5.39968  SlogP: 3.66014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191231  Sterimol/B1: 2.52139  Sterimol/B2: 4.67872  Sterimol/B3: 5.7711
  Sterimol/B4: 6.3099  Sterimol/L: 14.4542 
 
 Surface and Volume Properties
  Accessible surface: 573.738  Positive charged surface: 342.157  Negative charged surface: 228.423  Volume: 353.25
  Hydrophobic surface: 480.74  Hydrophilic surface: 92.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.