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ENAMINE-ZINC03264233

 MMsINC code: MMs01338591
Type: Neutral
Formula: C17H20N2O5S2
SMILES:   s1cccc1S(=O)(=O)N(C)c1ccc(OCC(=O)N2CCOCC2)cc1
InChI:   InChI=1/C17H20N2O5S2/c1-18(26(21,22)17-3-2-12-25-17)14-4-6-15(7-5-14)24-13-16(20)19-8-10-23-11-9-19/h2-7,12H,8-11,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.488 g/mol  logS: -3.49575  SlogP: 1.8108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405814  Sterimol/B1: 3.05863  Sterimol/B2: 3.11553  Sterimol/B3: 4.24774
  Sterimol/B4: 7.80097  Sterimol/L: 17.9674 
 
 Surface and Volume Properties
  Accessible surface: 622.116  Positive charged surface: 377.854  Negative charged surface: 244.262  Volume: 342
  Hydrophobic surface: 509.534  Hydrophilic surface: 112.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.