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ENAMINE-ZINC03525760

 MMsINC code: MMs01491514
Type: Neutral
Formula: C20H24N2O6S2
SMILES:   s1cccc1S(=O)(=O)N1CCC(CC1)C(OCC(=O)Nc1ccc(OCC)cc1)=O
InChI:   InChI=1/C20H24N2O6S2/c1-2-27-17-7-5-16(6-8-17)21-18(23)14-28-20(24)15-9-11-22(12-10-15)30(25,26)19-4-3-13-29-19/h3-8,13,15H,2,9-12,14H2,1H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.552 g/mol  logS: -4.3545  SlogP: 2.7294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222378  Sterimol/B1: 3.35792  Sterimol/B2: 3.36121  Sterimol/B3: 4.21143
  Sterimol/B4: 6.98241  Sterimol/L: 24.2772 
 
 Surface and Volume Properties
  Accessible surface: 739.832  Positive charged surface: 446.413  Negative charged surface: 293.419  Volume: 399.5
  Hydrophobic surface: 575.195  Hydrophilic surface: 164.637
 
 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.