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ENAMINE-ZINC03406555

 MMsINC code: MMs01423152
Type: Neutral
Formula: C20H19ClF3NO5S
SMILES:   Clc1ccc(S(=O)(=O)N2CCC(CC2)C(Oc2ccc(OC)cc2)=O)cc1C(F)(F)F
InChI:   InChI=1/C20H19ClF3NO5S/c1-29-14-2-4-15(5-3-14)30-19(26)13-8-10-25(11-9-13)31(27,28)16-6-7-18(21)17(12-16)20(22,23)24/h2-7,12-13H,8-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.887 g/mol  logS: -5.58902  SlogP: 4.6852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390138  Sterimol/B1: 3.64549  Sterimol/B2: 3.78646  Sterimol/B3: 4.58098
  Sterimol/B4: 4.67738  Sterimol/L: 22.2548 
 
 Surface and Volume Properties
  Accessible surface: 692.123  Positive charged surface: 350.105  Negative charged surface: 342.018  Volume: 383.25
  Hydrophobic surface: 503.695  Hydrophilic surface: 188.428
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.