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ENAMINE-ZINC03420945

 MMsINC code: MMs01431923
Type: Neutral
Formula: C27H26N2O5S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(OCC(=O)c1c2c(n(CC)c1-c1ccccc1)cc
cc2)=O
InChI:   InChI=1/C27H26N2O5S/c1-4-29-23-13-9-8-12-22(23)25(26(29)19-10-6-5-7-11-19)24(30)18-34-27(31)20-14-16-21(17-15-20)35(32,33)28(2)3/h5-17H,4,18H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.58 g/mol  logS: -6.68572  SlogP: 4.8846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295777  Sterimol/B1: 2.53758  Sterimol/B2: 4.6078  Sterimol/B3: 6.6693
  Sterimol/B4: 7.2213  Sterimol/L: 20.6547 
 
 Surface and Volume Properties
  Accessible surface: 778.647  Positive charged surface: 462.238  Negative charged surface: 310.721  Volume: 454.875
  Hydrophobic surface: 641.858  Hydrophilic surface: 136.789
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.