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ENAMINE-ZINC03314648

 MMsINC code: MMs01366106
Type: Neutral
Formula: C26H28N2O5S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(OCC(=O)NC(c1ccccc1)c1ccccc1)=O
InChI:   InChI=1/C26H28N2O5S/c1-3-28(4-2)34(31,32)23-17-11-16-22(18-23)26(30)33-19-24(29)27-25(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-18,25H,3-4,19H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.585 g/mol  logS: -6.04296  SlogP: 3.8752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686962  Sterimol/B1: 2.54974  Sterimol/B2: 5.17107  Sterimol/B3: 5.81898
  Sterimol/B4: 7.34009  Sterimol/L: 21.9234 
 
 Surface and Volume Properties
  Accessible surface: 790.34  Positive charged surface: 447.831  Negative charged surface: 342.509  Volume: 455.5
  Hydrophobic surface: 623.323  Hydrophilic surface: 167.017
 
 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.