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ENAMINE-ZINC03263880

 MMsINC code: MMs01338384
Type: Neutral
Formula: C22H20FN3O5S2
SMILES:   s1cc(nc1NC(=O)COC(=O)C1N(S(=O)(=O)C)Cc2c(C1)cccc2)-c1ccc(F)c
c1
InChI:   InChI=1/C22H20FN3O5S2/c1-33(29,30)26-11-16-5-3-2-4-15(16)10-19(26)21(28)31-12-20(27)25-22-24-18(13-32-22)14-6-8-17(23)9-7-14/h2-9,13,19H,10-12H2,1H3,(H,24,25,27)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=107.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.548 g/mol  logS: -5.99248  SlogP: 3.08377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328829  Sterimol/B1: 2.55994  Sterimol/B2: 3.65074  Sterimol/B3: 4.43588
  Sterimol/B4: 7.4085  Sterimol/L: 23.6573 
 
 Surface and Volume Properties
  Accessible surface: 726.887  Positive charged surface: 383.372  Negative charged surface: 343.515  Volume: 410.75
  Hydrophobic surface: 584.157  Hydrophilic surface: 142.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.