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IFLAB-ZINC04194962

 MMsINC code: MMs02028069
Type: Neutral
Formula: C21H25FN2O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C)c1cc(C(=O)NCc2ccccc2OC)c(F)cc1
InChI:   InChI=1/C21H25FN2O4S/c1-15-6-5-11-24(14-15)29(26,27)17-9-10-19(22)18(12-17)21(25)23-13-16-7-3-4-8-20(16)28-2/h3-4,7-10,12,15H,5-6,11,13-14H2,1-2H3,(H,23,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.505 g/mol  logS: -4.51375  SlogP: 3.4513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1289  Sterimol/B1: 3.29066  Sterimol/B2: 3.4611  Sterimol/B3: 5.59487
  Sterimol/B4: 7.06424  Sterimol/L: 15.8716 
 
 Surface and Volume Properties
  Accessible surface: 660.174  Positive charged surface: 420.257  Negative charged surface: 239.917  Volume: 382.875
  Hydrophobic surface: 538.921  Hydrophilic surface: 121.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.