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COMGENEX-ZINC04874251

 MMsINC code: MMs01164665
Type: Neutral
Formula: C20H22FNO4S
SMILES:   S(Oc1cc(ccc1)CN(C(=O)C1CC1)C(C)C)(=O)(=O)c1ccc(F)cc1
InChI:   InChI=1/C20H22FNO4S/c1-14(2)22(20(23)16-6-7-16)13-15-4-3-5-18(12-15)26-27(24,25)19-10-8-17(21)9-11-19/h3-5,8-12,14,16H,6-7,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.463 g/mol  logS: -4.78061  SlogP: 4.0068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125077  Sterimol/B1: 2.27841  Sterimol/B2: 4.06232  Sterimol/B3: 6.05899
  Sterimol/B4: 6.956  Sterimol/L: 14.6451 
 
 Surface and Volume Properties
  Accessible surface: 601.557  Positive charged surface: 323.141  Negative charged surface: 278.416  Volume: 355.875
  Hydrophobic surface: 436.646  Hydrophilic surface: 164.911
 
 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.