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ENAMINE-ZINC03355180

 MMsINC code: MMs01392265
Type: Neutral
Formula: C19H22N2O4S
SMILES:   s1cc(cc1)CC(OCC(=O)N1CCN(CC1)c1ccc(OC)cc1)=O
InChI:   InChI=1/C19H22N2O4S/c1-24-17-4-2-16(3-5-17)20-7-9-21(10-8-20)18(22)13-25-19(23)12-15-6-11-26-14-15/h2-6,11,14H,7-10,12-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.461 g/mol  logS: -3.46938  SlogP: 2.19117  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0508313  Sterimol/B1: 2.49339  Sterimol/B2: 3.65881  Sterimol/B3: 5.27012
  Sterimol/B4: 5.84598  Sterimol/L: 21.4788 
 
 Surface and Volume Properties
  Accessible surface: 653.969  Positive charged surface: 424.265  Negative charged surface: 229.704  Volume: 350.25
  Hydrophobic surface: 560.685  Hydrophilic surface: 93.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.