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ENAMINE-ZINC07166640

 MMsINC code: MMs01724011
Type: Neutral
Formula: C20H24N2O4S2
SMILES:   s1cccc1\C=C\C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC
InChI:   InChI=1/C20H24N2O4S2/c1-2-26-19-10-9-17(28(24,25)22-12-4-3-5-13-22)15-18(19)21-20(23)11-8-16-7-6-14-27-16/h6-11,14-15H,2-5,12-13H2,1H3,(H,21,23)/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.554 g/mol  logS: -4.71266  SlogP: 3.9733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525905  Sterimol/B1: 2.52952  Sterimol/B2: 2.95235  Sterimol/B3: 4.97283
  Sterimol/B4: 11.2351  Sterimol/L: 18.7728 
 
 Surface and Volume Properties
  Accessible surface: 700.002  Positive charged surface: 415.924  Negative charged surface: 284.079  Volume: 384.75
  Hydrophobic surface: 580.653  Hydrophilic surface: 119.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.