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AURORAFEINCHEMIE-ZINC03437406

 MMsINC code: MMs00456304
Type: Neutral
Formula: C20H28N2O5S
SMILES:   S(=O)(=O)(N1CCCC1C(=O)NC1CCCCCC1)c1cc2OCCOc2cc1
InChI:   InChI=1/C20H28N2O5S/c23-20(21-15-6-3-1-2-4-7-15)17-8-5-11-22(17)28(24,25)16-9-10-18-19(14-16)27-13-12-26-18/h9-10,14-15,17H,1-8,11-13H2,(H,21,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.519 g/mol  logS: -4.25935  SlogP: 2.4499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589775  Sterimol/B1: 3.16016  Sterimol/B2: 3.26495  Sterimol/B3: 4.94106
  Sterimol/B4: 7.49958  Sterimol/L: 19.0803 
 
 Surface and Volume Properties
  Accessible surface: 650.827  Positive charged surface: 473.557  Negative charged surface: 177.27  Volume: 371.875
  Hydrophobic surface: 562.363  Hydrophilic surface: 88.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.