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ENAMINE-ZINC03281222

 MMsINC code: MMs01348011
Type: Neutral
Formula: C29H33N3O6S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(C(OCC(=O)Nc2ccc(N(C(C)C)CC)cc2)
=O)c(OC)cc1
InChI:   InChI=1/C29H33N3O6S/c1-5-31(20(2)3)23-12-10-22(11-13-23)30-28(33)19-38-29(34)25-18-24(14-15-27(25)37-4)39(35,36)32-17-16-21-8-6-7-9-26(21)32/h6-15,18,20H,5,16-17,19H2,1-4H3,(H,30,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 551.664 g/mol  logS: -6.64375  SlogP: 4.47677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540559  Sterimol/B1: 2.27405  Sterimol/B2: 6.00055  Sterimol/B3: 6.37124
  Sterimol/B4: 7.68852  Sterimol/L: 20.1588 
 
 Surface and Volume Properties
  Accessible surface: 866.757  Positive charged surface: 570.664  Negative charged surface: 296.093  Volume: 514.375
  Hydrophobic surface: 673.632  Hydrophilic surface: 193.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.