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ENAMINE-ZINC03513813

 MMsINC code: MMs01484733
Type: Neutral
Formula: C22H22N2O6S
SMILES:   S(=O)(=O)(N1CCc2c(C1)cccc2)c1cc(ccc1)C(OCC(=O)N1CCCC1=O)=O
InChI:   InChI=1/C22H22N2O6S/c25-20-9-4-11-24(20)21(26)15-30-22(27)17-7-3-8-19(13-17)31(28,29)23-12-10-16-5-1-2-6-18(16)14-23/h1-3,5-8,13H,4,9-12,14-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.492 g/mol  logS: -4.31836  SlogP: 2.00577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324334  Sterimol/B1: 2.50296  Sterimol/B2: 3.14081  Sterimol/B3: 5.57573
  Sterimol/B4: 7.06309  Sterimol/L: 22.1653 
 
 Surface and Volume Properties
  Accessible surface: 703.988  Positive charged surface: 418.186  Negative charged surface: 285.801  Volume: 391.25
  Hydrophobic surface: 539.9  Hydrophilic surface: 164.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.