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ENAMINE-ZINC03409703

 MMsINC code: MMs01424907
Type: Neutral
Formula: C26H26N2O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)c1cc(OCc2ccccc2)ccc1)\C=C\c1ccccc1
InChI:   InChI=1/C26H26N2O4S/c29-26(24-12-7-13-25(20-24)32-21-23-10-5-2-6-11-23)27-15-17-28(18-16-27)33(30,31)19-14-22-8-3-1-4-9-22/h1-14,19-20H,15-18,21H2/b19-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.57 g/mol  logS: -5.31665  SlogP: 4.2905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706994  Sterimol/B1: 2.80991  Sterimol/B2: 3.8207  Sterimol/B3: 5.57467
  Sterimol/B4: 9.16444  Sterimol/L: 22.2883 
 
 Surface and Volume Properties
  Accessible surface: 780.855  Positive charged surface: 444.992  Negative charged surface: 335.864  Volume: 437.75
  Hydrophobic surface: 682.961  Hydrophilic surface: 97.894
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.