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ENAMINE-ZINC03433910

 MMsINC code: MMs01439261
Type: Neutral
Formula: C23H26N2O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(OCC(=O)NC1CCCc2c1cccc2)=O
InChI:   InChI=1/C23H26N2O5S/c26-22(24-21-9-5-7-17-6-1-2-8-20(17)21)16-30-23(27)18-10-12-19(13-11-18)31(28,29)25-14-3-4-15-25/h1-2,6,8,10-13,21H,3-5,7,9,14-16H2,(H,24,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.536 g/mol  logS: -5.07388  SlogP: 2.91717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577321  Sterimol/B1: 2.47609  Sterimol/B2: 3.33062  Sterimol/B3: 5.66019
  Sterimol/B4: 7.41266  Sterimol/L: 20.3304 
 
 Surface and Volume Properties
  Accessible surface: 729.443  Positive charged surface: 460.288  Negative charged surface: 269.155  Volume: 408.125
  Hydrophobic surface: 594.885  Hydrophilic surface: 134.558
 
 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.