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ENAMINE-ZINC03315592

 MMsINC code: MMs01366713
Type: Neutral
Formula: C22H24N2O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(OCC(=O)N1CCc2c1cccc2)=O
InChI:   InChI=1/C22H24N2O5S/c25-21(24-14-11-17-7-2-3-10-20(17)24)16-29-22(26)18-8-6-9-19(15-18)30(27,28)23-12-4-1-5-13-23/h2-3,6-10,15H,1,4-5,11-14,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.509 g/mol  logS: -4.50863  SlogP: 2.60727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303329  Sterimol/B1: 2.44696  Sterimol/B2: 3.75531  Sterimol/B3: 4.18729
  Sterimol/B4: 8.74093  Sterimol/L: 19.7923 
 
 Surface and Volume Properties
  Accessible surface: 691.144  Positive charged surface: 430.431  Negative charged surface: 260.713  Volume: 391.25
  Hydrophobic surface: 561.387  Hydrophilic surface: 129.757
 
 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.