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ENAMINE-ZINC03503128

 MMsINC code: MMs01477764
Type: Neutral
Formula: C17H20N2O5S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccccc1C(OCC(=O)NCC(C)C)=O
InChI:   InChI=1/C17H20N2O5S2/c1-12(2)10-18-15(20)11-24-17(21)13-6-3-4-7-14(13)19-26(22,23)16-8-5-9-25-16/h3-9,12,19H,10-11H2,1-2H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.488 g/mol  logS: -4.29678  SlogP: 2.4779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680021  Sterimol/B1: 3.93581  Sterimol/B2: 4.5312  Sterimol/B3: 4.68649
  Sterimol/B4: 7.17576  Sterimol/L: 17.8075 
 
 Surface and Volume Properties
  Accessible surface: 648.683  Positive charged surface: 365.544  Negative charged surface: 283.139  Volume: 345.875
  Hydrophobic surface: 463.351  Hydrophilic surface: 185.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.