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ENAMINE-ZINC03472701

 MMsINC code: MMs01461972
Type: Neutral
Formula: C18H22N2O5S2
SMILES:   s1cc(cc1)CC(OCC(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)=O
InChI:   InChI=1/C18H22N2O5S2/c1-3-20(4-2)27(23,24)16-7-5-15(6-8-16)19-17(21)12-25-18(22)11-14-9-10-26-13-14/h5-10,13H,3-4,11-12H2,1-2H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.515 g/mol  logS: -4.04624  SlogP: 2.50297  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0363331  Sterimol/B1: 2.27639  Sterimol/B2: 2.9736  Sterimol/B3: 5.51499
  Sterimol/B4: 6.30121  Sterimol/L: 21.639 
 
 Surface and Volume Properties
  Accessible surface: 678.935  Positive charged surface: 385.123  Negative charged surface: 293.812  Volume: 366.75
  Hydrophobic surface: 499.428  Hydrophilic surface: 179.507
 
 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.