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CHEMDIV-ZINC02841115

 MMsINC code: MMs00888237
Type: Neutral
Formula: C22H20FNO5S
SMILES:   s1cc(-c2cc(OC)c(OC)cc2)c(C(OCC)=O)c1NC(=O)c1ccc(F)cc1
InChI:   InChI=1/C22H20FNO5S/c1-4-29-22(26)19-16(14-7-10-17(27-2)18(11-14)28-3)12-30-21(19)24-20(25)13-5-8-15(23)9-6-13/h5-12H,4H2,1-3H3,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.468 g/mol  logS: -6.85094  SlogP: 5.0004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080956  Sterimol/B1: 2.11618  Sterimol/B2: 2.57271  Sterimol/B3: 6.201
  Sterimol/B4: 8.68778  Sterimol/L: 19.3925 
 
 Surface and Volume Properties
  Accessible surface: 703.471  Positive charged surface: 429.26  Negative charged surface: 274.212  Volume: 384.75
  Hydrophobic surface: 604.581  Hydrophilic surface: 98.89
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.