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ENAMINE-ZINC03293585

 MMsINC code: MMs01354676
Type: Neutral
Formula: C22H28N2O5S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)CC(=O)NC(C(C)C)C)c1cc2OCCOc2cc1
InChI:   InChI=1/C22H28N2O5S/c1-16(2)17(3)23-22(25)15-24(14-18-7-5-4-6-8-18)30(26,27)19-9-10-20-21(13-19)29-12-11-28-20/h4-10,13,16-17H,11-12,14-15H2,1-3H3,(H,23,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.541 g/mol  logS: -4.54647  SlogP: 3.0758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981132  Sterimol/B1: 2.20555  Sterimol/B2: 3.47794  Sterimol/B3: 4.74791
  Sterimol/B4: 9.97408  Sterimol/L: 16.2209 
 
 Surface and Volume Properties
  Accessible surface: 677.605  Positive charged surface: 437.066  Negative charged surface: 240.539  Volume: 407.125
  Hydrophobic surface: 531.49  Hydrophilic surface: 146.115
 
 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.