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ENAMINE-ZINC02631455

 MMsINC code: MMs01262582
Type: Neutral
Formula: C20H20N2O4S2
SMILES:   s1cccc1CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OCC)cc2)cc1
InChI:   InChI=1/C20H20N2O4S2/c1-2-26-17-9-5-16(6-10-17)22-28(24,25)19-11-7-15(8-12-19)21-20(23)14-18-4-3-13-27-18/h3-13,22H,2,14H2,1H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.522 g/mol  logS: -5.26244  SlogP: 4.12877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833341  Sterimol/B1: 2.22518  Sterimol/B2: 3.59879  Sterimol/B3: 4.89843
  Sterimol/B4: 10.9091  Sterimol/L: 17.1024 
 
 Surface and Volume Properties
  Accessible surface: 687.279  Positive charged surface: 383.602  Negative charged surface: 303.677  Volume: 372.75
  Hydrophobic surface: 535.57  Hydrophilic surface: 151.709
 
 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.