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CHEMDIV-ZINC03025034

 MMsINC code: MMs00904175
Type: Neutral
Formula: C19H21FN2O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(C(=O)Nc2c(cccc2C)C)c(F)cc1
InChI:   InChI=1/C19H21FN2O4S/c1-13-4-3-5-14(2)18(13)21-19(23)16-12-15(6-7-17(16)20)27(24,25)22-8-10-26-11-9-22/h3-7,12H,8-11H2,1-2H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.451 g/mol  logS: -4.17583  SlogP: 2.71574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126355  Sterimol/B1: 2.17813  Sterimol/B2: 5.41355  Sterimol/B3: 5.66693
  Sterimol/B4: 6.81724  Sterimol/L: 16.792 
 
 Surface and Volume Properties
  Accessible surface: 616.14  Positive charged surface: 375.32  Negative charged surface: 240.82  Volume: 347.375
  Hydrophobic surface: 524.976  Hydrophilic surface: 91.164
 
 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.