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PUBCHEM-ZINC01142080

 MMsINC code: MMs02778165
Type: Neutral
Formula: C20H24FN3O4S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NC(CC)C)c1ccc(F)cc1)C
InChI:   InChI=1/C20H24FN3O4S/c1-4-14(2)22-20(26)17-7-5-6-8-18(17)23-19(25)13-24(29(3,27)28)16-11-9-15(21)10-12-16/h5-12,14H,4,13H2,1-3H3,(H,22,26)(H,23,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.493 g/mol  logS: -4.59217  SlogP: 2.7587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113046  Sterimol/B1: 3.11135  Sterimol/B2: 5.27854  Sterimol/B3: 5.78861
  Sterimol/B4: 6.54212  Sterimol/L: 18.0731 
 
 Surface and Volume Properties
  Accessible surface: 680.999  Positive charged surface: 384.55  Negative charged surface: 296.45  Volume: 380.5
  Hydrophobic surface: 531.581  Hydrophilic surface: 149.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.