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ENAMINE-ZINC02658764

 MMsINC code: MMs01280784
Type: Neutral
Formula: C20H19FN2O4S2
SMILES:   s1cccc1CNC(=O)COc1ccc(N(S(=O)(=O)c2ccc(F)cc2)C)cc1
InChI:   InChI=1/C20H19FN2O4S2/c1-23(29(25,26)19-10-4-15(21)5-11-19)16-6-8-17(9-7-16)27-14-20(24)22-13-18-3-2-12-28-18/h2-12H,13-14H2,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.512 g/mol  logS: -5.2148  SlogP: 3.6739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304622  Sterimol/B1: 2.37795  Sterimol/B2: 3.59436  Sterimol/B3: 5.16012
  Sterimol/B4: 8.4772  Sterimol/L: 18.907 
 
 Surface and Volume Properties
  Accessible surface: 695.244  Positive charged surface: 357.045  Negative charged surface: 338.199  Volume: 375.375
  Hydrophobic surface: 573.86  Hydrophilic surface: 121.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.