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ENAMINE-ZINC03200480

 MMsINC code: MMs01304177
Type: Neutral
Formula: C24H21N3O5S
SMILES:   S(=O)(=O)(Nc1ccccc1OC)c1cc(ccc1)C(=O)NNC(=C)c1oc2c(c1)cccc2
InChI:   InChI=1/C24H21N3O5S/c1-16(23-15-17-8-3-5-12-21(17)32-23)25-26-24(28)18-9-7-10-19(14-18)33(29,30)27-20-11-4-6-13-22(20)31-2/h3-15,25,27H,1H2,2H3,(H,26,28)

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Potential Energy
Epot(MMFF94)=121.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.514 g/mol  logS: -6.86845  SlogP: 4.1475  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0760213  Sterimol/B1: 2.05702  Sterimol/B2: 4.15724  Sterimol/B3: 7.26343
  Sterimol/B4: 7.74116  Sterimol/L: 20.0671 
 
 Surface and Volume Properties
  Accessible surface: 733.183  Positive charged surface: 403.434  Negative charged surface: 324.833  Volume: 416.25
  Hydrophobic surface: 554.009  Hydrophilic surface: 179.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.