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ENAMINE-ZINC03229929

 MMsINC code: MMs01318488
Type: Neutral
Formula: C26H28N2O5S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)COC(=O)c2ccccc2Cc2ccccc2)cc1
InChI:   InChI=1/C26H28N2O5S/c1-3-28(4-2)34(31,32)23-16-14-22(15-17-23)27-25(29)19-33-26(30)24-13-9-8-12-21(24)18-20-10-6-5-7-11-20/h5-17H,3-4,18-19H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.585 g/mol  logS: -6.4474  SlogP: 4.10337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033418  Sterimol/B1: 2.43615  Sterimol/B2: 3.77403  Sterimol/B3: 4.88249
  Sterimol/B4: 7.704  Sterimol/L: 24.0976 
 
 Surface and Volume Properties
  Accessible surface: 786.829  Positive charged surface: 478.046  Negative charged surface: 308.784  Volume: 454
  Hydrophobic surface: 621.275  Hydrophilic surface: 165.554
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.