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ENAMINE-ZINC06114800

 MMsINC code: MMs01658365
Type: Neutral
Formula: C20H22N2O4S
SMILES:   s1cccc1C(=O)Nc1cc(ccc1)C(OCC(=O)NC1CCCCC1)=O
InChI:   InChI=1/C20H22N2O4S/c23-18(21-15-7-2-1-3-8-15)13-26-20(25)14-6-4-9-16(12-14)22-19(24)17-10-5-11-27-17/h4-6,9-12,15H,1-3,7-8,13H2,(H,21,23)(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -5.18698  SlogP: 3.6061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201381  Sterimol/B1: 2.53611  Sterimol/B2: 3.47153  Sterimol/B3: 3.77765
  Sterimol/B4: 7.60218  Sterimol/L: 22.8071 
 
 Surface and Volume Properties
  Accessible surface: 678.624  Positive charged surface: 407.272  Negative charged surface: 271.352  Volume: 360.375
  Hydrophobic surface: 555.057  Hydrophilic surface: 123.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.