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ENAMINE-ZINC03330828

 MMsINC code: MMs01376549
Type: Neutral
Formula: C22H20FN3O5S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)C(=O)N)c1ccc(OC)cc1)c1ccccc1F
InChI:   InChI=1/C22H20FN3O5S/c1-31-18-12-10-17(11-13-18)26(32(29,30)20-5-3-2-4-19(20)23)14-21(27)25-16-8-6-15(7-9-16)22(24)28/h2-13H,14H2,1H3,(H2,24,28)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.482 g/mol  logS: -5.71621  SlogP: 2.7672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645348  Sterimol/B1: 2.46661  Sterimol/B2: 3.96631  Sterimol/B3: 4.12108
  Sterimol/B4: 12.6236  Sterimol/L: 17.8442 
 
 Surface and Volume Properties
  Accessible surface: 691.884  Positive charged surface: 405.304  Negative charged surface: 286.58  Volume: 395.125
  Hydrophobic surface: 497.744  Hydrophilic surface: 194.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.