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ENAMINE-ZINC03553636

 MMsINC code: MMs01505093
Type: Neutral
Formula: C21H25FN2O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(C(=O)Nc2ccccc2C(CC)C)c(F)cc1
InChI:   InChI=1/C21H25FN2O4S/c1-3-15(2)17-6-4-5-7-20(17)23-21(25)18-14-16(8-9-19(18)22)29(26,27)24-10-12-28-13-11-24/h4-9,14-15H,3,10-13H2,1-2H3,(H,23,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.505 g/mol  logS: -5.56102  SlogP: 3.6124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669788  Sterimol/B1: 2.11805  Sterimol/B2: 2.75224  Sterimol/B3: 4.94948
  Sterimol/B4: 9.89905  Sterimol/L: 16.7432 
 
 Surface and Volume Properties
  Accessible surface: 643.295  Positive charged surface: 400.689  Negative charged surface: 242.606  Volume: 381.875
  Hydrophobic surface: 512.995  Hydrophilic surface: 130.3
 
 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.