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ENAMINE-ZINC03433828

 MMsINC code: MMs01439208
Type: Neutral
Formula: C22H24N2O5S
SMILES:   S(=O)(=O)(N1CCc2c(C1)cccc2)c1cc(ccc1)C(OCC(=O)N1CCCC1)=O
InChI:   InChI=1/C22H24N2O5S/c25-21(23-11-3-4-12-23)16-29-22(26)18-8-5-9-20(14-18)30(27,28)24-13-10-17-6-1-2-7-19(17)15-24/h1-2,5-9,14H,3-4,10-13,15-16H2

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Potential Energy
Epot(MMFF94)=72.2564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.509 g/mol  logS: -4.2509  SlogP: 2.47917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314792  Sterimol/B1: 2.51751  Sterimol/B2: 3.09715  Sterimol/B3: 5.54246
  Sterimol/B4: 7.14896  Sterimol/L: 21.9205 
 
 Surface and Volume Properties
  Accessible surface: 703.52  Positive charged surface: 438.711  Negative charged surface: 264.809  Volume: 390.75
  Hydrophobic surface: 572.887  Hydrophilic surface: 130.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.