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ENAMINE-ZINC03390968

 MMsINC code: MMs01413469
Type: Neutral
Formula: C21H24N2O6S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(OCC(=O)Nc1cc(ccc1OC)C)=O
InChI:   InChI=1/C21H24N2O6S/c1-15-8-9-19(28-2)18(12-15)22-20(24)14-29-21(25)16-6-5-7-17(13-16)30(26,27)23-10-3-4-11-23/h5-9,12-13H,3-4,10-11,14H2,1-2H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.497 g/mol  logS: -4.75328  SlogP: 2.58362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342633  Sterimol/B1: 1.98054  Sterimol/B2: 3.60567  Sterimol/B3: 4.89171
  Sterimol/B4: 8.91974  Sterimol/L: 19.9521 
 
 Surface and Volume Properties
  Accessible surface: 726.256  Positive charged surface: 484.432  Negative charged surface: 241.824  Volume: 393
  Hydrophobic surface: 581.715  Hydrophilic surface: 144.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.