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ENAMINE-ZINC03517520

 MMsINC code: MMs01487022
Type: Neutral
Formula: C20H22N2O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)Nc1cc2CCCc2cc1
InChI:   InChI=1/C20H22N2O4S/c23-20(21-18-8-7-15-3-1-4-16(15)13-18)17-5-2-6-19(14-17)27(24,25)22-9-11-26-12-10-22/h2,5-8,13-14H,1,3-4,9-12H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -4.92093  SlogP: 2.44844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488854  Sterimol/B1: 2.49568  Sterimol/B2: 3.9704  Sterimol/B3: 4.06602
  Sterimol/B4: 8.2334  Sterimol/L: 19.0402 
 
 Surface and Volume Properties
  Accessible surface: 628.339  Positive charged surface: 412.968  Negative charged surface: 215.371  Volume: 351.625
  Hydrophobic surface: 527.234  Hydrophilic surface: 101.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.