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ENAMINE-ZINC03320157

 MMsINC code: MMs01369760
Type: Neutral
Formula: C21H20N2O4S
SMILES:   s1c2c(nc1CCCC(OCC(=O)Nc1cc(ccc1)C(=O)C)=O)cccc2
InChI:   InChI=1/C21H20N2O4S/c1-14(24)15-6-4-7-16(12-15)22-19(25)13-27-21(26)11-5-10-20-23-17-8-2-3-9-18(17)28-20/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=81.5986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -4.7374  SlogP: 4.00347  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0199552  Sterimol/B1: 2.57051  Sterimol/B2: 3.69934  Sterimol/B3: 4.04872
  Sterimol/B4: 7.06255  Sterimol/L: 23.218 
 
 Surface and Volume Properties
  Accessible surface: 709.051  Positive charged surface: 416.13  Negative charged surface: 292.921  Volume: 368.75
  Hydrophobic surface: 560.698  Hydrophilic surface: 148.353
 
 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.