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ENAMINE-ZINC03430515

 MMsINC code: MMs01437237
Type: Neutral
Formula: C22H22N2O6S
SMILES:   S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(OC(C(=O)Nc1ccc(cc1)C)C)=O
InChI:   InChI=1/C22H22N2O6S/c1-15-5-9-18(10-6-15)24-21(25)16(2)30-22(26)17-7-11-20(12-8-17)31(27,28)23-14-19-4-3-13-29-19/h3-13,16,23H,14H2,1-2H3,(H,24,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.492 g/mol  logS: -5.92162  SlogP: 3.51692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321112  Sterimol/B1: 2.25655  Sterimol/B2: 3.90793  Sterimol/B3: 3.9221
  Sterimol/B4: 9.3886  Sterimol/L: 20.4246 
 
 Surface and Volume Properties
  Accessible surface: 749.794  Positive charged surface: 390.514  Negative charged surface: 359.28  Volume: 398.125
  Hydrophobic surface: 560.664  Hydrophilic surface: 189.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.