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ENAMINE-ZINC03390762

 MMsINC code: MMs01413336
Type: Neutral
Formula: C21H22N2O6S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(OCC(=O)Nc1ccccc1C(=O)C)=O
InChI:   InChI=1/C21H22N2O6S/c1-15(24)18-9-2-3-10-19(18)22-20(25)14-29-21(26)16-7-6-8-17(13-16)30(27,28)23-11-4-5-12-23/h2-3,6-10,13H,4-5,11-12,14H2,1H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.481 g/mol  logS: -4.54125  SlogP: 2.4692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369384  Sterimol/B1: 2.52328  Sterimol/B2: 3.47913  Sterimol/B3: 4.83384
  Sterimol/B4: 7.85187  Sterimol/L: 19.8617 
 
 Surface and Volume Properties
  Accessible surface: 702.327  Positive charged surface: 422.193  Negative charged surface: 280.134  Volume: 385.625
  Hydrophobic surface: 539.455  Hydrophilic surface: 162.872
 
 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.