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ENAMINE-ZINC04167122

 MMsINC code: MMs01532336
Type: Neutral
Formula: C20H28N2O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(OCC(=O)NC1CCCCC1C)=O
InChI:   InChI=1/C20H28N2O6S/c1-15-4-2-3-5-18(15)21-19(23)14-28-20(24)16-6-8-17(9-7-16)29(25,26)22-10-12-27-13-11-22/h6-9,15,18H,2-5,10-14H2,1H3,(H,21,23)/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.518 g/mol  logS: -3.81713  SlogP: 1.5592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294754  Sterimol/B1: 3.17599  Sterimol/B2: 3.32156  Sterimol/B3: 4.44713
  Sterimol/B4: 6.64253  Sterimol/L: 20.9764 
 
 Surface and Volume Properties
  Accessible surface: 705.005  Positive charged surface: 487.178  Negative charged surface: 217.827  Volume: 388.875
  Hydrophobic surface: 539.269  Hydrophilic surface: 165.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.