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ENAMINE-ZINC03457038

 MMsINC code: MMs01454670
Type: Neutral
Formula: C26H26N2O5S
SMILES:   S(=O)(=O)(N(C)c1ccccc1)c1cc(ccc1)C(OCC(=O)NC1CCCc2c1cccc2)=O
InChI:   InChI=1/C26H26N2O5S/c1-28(21-12-3-2-4-13-21)34(31,32)22-14-7-11-20(17-22)26(30)33-18-25(29)27-24-16-8-10-19-9-5-6-15-23(19)24/h2-7,9,11-15,17,24H,8,10,16,18H2,1H3,(H,27,29)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.569 g/mol  logS: -6.34536  SlogP: 3.95777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461359  Sterimol/B1: 2.14503  Sterimol/B2: 4.03346  Sterimol/B3: 6.67472
  Sterimol/B4: 7.13889  Sterimol/L: 22.0918 
 
 Surface and Volume Properties
  Accessible surface: 766.502  Positive charged surface: 452.661  Negative charged surface: 313.84  Volume: 443.375
  Hydrophobic surface: 636.457  Hydrophilic surface: 130.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.