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ENAMINE-ZINC03619881

 MMsINC code: MMs01525813
Type: Neutral
Formula: C26H28N2O5S
SMILES:   S(=O)(=O)(N(CC)c1ccccc1)c1cc(ccc1C)C(OCC(=O)NCCc1ccccc1)=O
InChI:   InChI=1/C26H28N2O5S/c1-3-28(23-12-8-5-9-13-23)34(31,32)24-18-22(15-14-20(24)2)26(30)33-19-25(29)27-17-16-21-10-6-4-7-11-21/h4-15,18H,3,16-17,19H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.585 g/mol  logS: -5.99365  SlogP: 3.72589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553996  Sterimol/B1: 2.56688  Sterimol/B2: 5.70217  Sterimol/B3: 6.70212
  Sterimol/B4: 7.30966  Sterimol/L: 21.1454 
 
 Surface and Volume Properties
  Accessible surface: 792.511  Positive charged surface: 469.867  Negative charged surface: 322.644  Volume: 454.375
  Hydrophobic surface: 647.49  Hydrophilic surface: 145.021
 
 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.