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ENAMINE-ZINC05577660

 MMsINC code: MMs01624925
Type: Neutral
Formula: C21H25FN2O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1F)C(=O)Nc1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C21H25FN2O4S/c1-21(2,3)16-5-7-17(8-6-16)23-20(25)15-4-9-18(22)19(14-15)29(26,27)24-10-12-28-13-11-24/h4-9,14H,10-13H2,1-3H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.505 g/mol  logS: -5.87447  SlogP: 3.3964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377428  Sterimol/B1: 2.91872  Sterimol/B2: 4.39894  Sterimol/B3: 4.91083
  Sterimol/B4: 5.52861  Sterimol/L: 20.397 
 
 Surface and Volume Properties
  Accessible surface: 669.658  Positive charged surface: 424.286  Negative charged surface: 245.372  Volume: 383.625
  Hydrophobic surface: 514.714  Hydrophilic surface: 154.944
 
 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.