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ENAMINE-ZINC05213067

 MMsINC code: MMs01598945
Type: Neutral
Formula: C21H20N2O4S
SMILES:   s1c2c(nc1CCCC(OCC(=O)Nc1ccc(cc1)C(=O)C)=O)cccc2
InChI:   InChI=1/C21H20N2O4S/c1-14(24)15-9-11-16(12-10-15)22-19(25)13-27-21(26)8-4-7-20-23-17-5-2-3-6-18(17)28-20/h2-3,5-6,9-12H,4,7-8,13H2,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=85.7835 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: 0.0181902  Sterimol/B1: 3.78783  Sterimol/B2: 3.85882  Sterimol/B3: 3.97611
  Sterimol/B4: 4.082  Sterimol/L: 24.9932 
 
 Surface and Volume Properties
  Accessible surface: 699.408  Positive charged surface: 410.803  Negative charged surface: 288.604  Volume: 368.25
  Hydrophobic surface: 553.806  Hydrophilic surface: 145.602
 
 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.