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ENAMINE-ZINC03264543

 MMsINC code: MMs01338784
Type: Neutral
Formula: C20H20N2O4S2
SMILES:   S(=O)(=O)(CC)c1cc2nc(SCC(=O)N3CCc4c(C3)cccc4)oc2cc1
InChI:   InChI=1/C20H20N2O4S2/c1-2-28(24,25)16-7-8-18-17(11-16)21-20(26-18)27-13-19(23)22-10-9-14-5-3-4-6-15(14)12-22/h3-8,11H,2,9-10,12-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.522 g/mol  logS: -6.12428  SlogP: 3.56477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312467  Sterimol/B1: 2.45146  Sterimol/B2: 4.64723  Sterimol/B3: 4.76066
  Sterimol/B4: 5.87536  Sterimol/L: 20.0103 
 
 Surface and Volume Properties
  Accessible surface: 677.895  Positive charged surface: 379.907  Negative charged surface: 297.988  Volume: 368.375
  Hydrophobic surface: 481.827  Hydrophilic surface: 196.068
 
 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.