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ENAMINE-ZINC03344381

 MMsINC code: MMs01385184
Type: Neutral
Formula: C27H26N2O5S
SMILES:   S(=O)(=O)(N(Cc1occc1)CC(=O)Nc1ccccc1Cc1ccccc1)c1ccc(OC)cc1
InChI:   InChI=1/C27H26N2O5S/c1-33-23-13-15-25(16-14-23)35(31,32)29(19-24-11-7-17-34-24)20-27(30)28-26-12-6-5-10-22(26)18-21-8-3-2-4-9-21/h2-17H,18-20H2,1H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.58 g/mol  logS: -6.66765  SlogP: 4.97497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295074  Sterimol/B1: 2.28427  Sterimol/B2: 5.2139  Sterimol/B3: 6.36319
  Sterimol/B4: 11.9668  Sterimol/L: 16.1149 
 
 Surface and Volume Properties
  Accessible surface: 718.203  Positive charged surface: 415.867  Negative charged surface: 302.336  Volume: 457.375
  Hydrophobic surface: 634.104  Hydrophilic surface: 84.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.