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ENAMINE-ZINC03384037

 MMsINC code: MMs01409017
Type: Neutral
Formula: C22H20FNO6S2
SMILES:   s1c(cc(NS(=O)(=O)c2ccc(cc2)C(OCC)=O)c1C(OCC)=O)-c1ccc(F)cc1
InChI:   InChI=1/C22H20FNO6S2/c1-3-29-21(25)15-7-11-17(12-8-15)32(27,28)24-18-13-19(14-5-9-16(23)10-6-14)31-20(18)22(26)30-4-2/h5-13,24H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.533 g/mol  logS: -6.96143  SlogP: 4.7084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303714  Sterimol/B1: 2.75474  Sterimol/B2: 7.42697  Sterimol/B3: 8.04433
  Sterimol/B4: 8.4493  Sterimol/L: 15.556 
 
 Surface and Volume Properties
  Accessible surface: 738.752  Positive charged surface: 394.469  Negative charged surface: 344.282  Volume: 408
  Hydrophobic surface: 555.583  Hydrophilic surface: 183.169
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.