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ENAMINE-ZINC02657174

 MMsINC code: MMs01279766
Type: Neutral
Formula: C20H22N2O5S
SMILES:   s1cccc1C(=O)CCC(OCC(=O)Nc1ccc(N2CCOCC2)cc1)=O
InChI:   InChI=1/C20H22N2O5S/c23-17(18-2-1-13-28-18)7-8-20(25)27-14-19(24)21-15-3-5-16(6-4-15)22-9-11-26-12-10-22/h1-6,13H,7-12,14H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.471 g/mol  logS: -3.88379  SlogP: 2.7295  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0137112  Sterimol/B1: 3.10122  Sterimol/B2: 3.23914  Sterimol/B3: 3.45549
  Sterimol/B4: 5.0677  Sterimol/L: 23.992 
 
 Surface and Volume Properties
  Accessible surface: 692.432  Positive charged surface: 439.577  Negative charged surface: 252.855  Volume: 365.875
  Hydrophobic surface: 547.699  Hydrophilic surface: 144.733
 
 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.