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ENAMINE-ZINC02627990

 MMsINC code: MMs01260210
Type: Neutral
Formula: C21H20N2O4S2
SMILES:   s1cccc1S(=O)(=O)N(CC(=O)N1CCc2c1cccc2)c1ccccc1OC
InChI:   InChI=1/C21H20N2O4S2/c1-27-19-10-5-4-9-18(19)23(29(25,26)21-11-6-14-28-21)15-20(24)22-13-12-16-7-2-3-8-17(16)22/h2-11,14H,12-13,15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.533 g/mol  logS: -5.212  SlogP: 3.54127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183485  Sterimol/B1: 2.04939  Sterimol/B2: 3.33632  Sterimol/B3: 5.91455
  Sterimol/B4: 11.0904  Sterimol/L: 14.2156 
 
 Surface and Volume Properties
  Accessible surface: 647.776  Positive charged surface: 373.874  Negative charged surface: 273.902  Volume: 379
  Hydrophobic surface: 588.117  Hydrophilic surface: 59.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.