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PUBCHEM-ZINC06266323

 MMsINC code: MMs03647650
Type: Neutral
Formula: C21H25FN2O3S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(cc1)C(=O)NCc1ccc(F)cc1
InChI:   InChI=1/C21H25FN2O3S/c1-15-11-16(2)14-24(13-15)28(26,27)20-9-5-18(6-10-20)21(25)23-12-17-3-7-19(22)8-4-17/h3-10,15-16H,11-14H2,1-2H3,(H,23,25)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.506 g/mol  logS: -4.66514  SlogP: 3.6887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996695  Sterimol/B1: 2.39241  Sterimol/B2: 4.5938  Sterimol/B3: 4.77698
  Sterimol/B4: 7.35173  Sterimol/L: 17.7036 
 
 Surface and Volume Properties
  Accessible surface: 653.443  Positive charged surface: 387.881  Negative charged surface: 265.562  Volume: 377.125
  Hydrophobic surface: 518.037  Hydrophilic surface: 135.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.