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ENAMINE-ZINC02628825

 MMsINC code: MMs01260807
Type: Neutral
Formula: C21H20N2O5S
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)COC(=O)c1nc2c(cc1)cccc2
InChI:   InChI=1/C21H20N2O5S/c1-4-27-21(26)18-12(2)13(3)29-19(18)23-17(24)11-28-20(25)16-10-9-14-7-5-6-8-15(14)22-16/h5-10H,4,11H2,1-3H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=117.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.466 g/mol  logS: -5.65231  SlogP: 3.88534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173049  Sterimol/B1: 2.09661  Sterimol/B2: 2.4171  Sterimol/B3: 4.89057
  Sterimol/B4: 9.89345  Sterimol/L: 19.1822 
 
 Surface and Volume Properties
  Accessible surface: 714.596  Positive charged surface: 412.038  Negative charged surface: 297.61  Volume: 376.625
  Hydrophobic surface: 554.29  Hydrophilic surface: 160.306
 
 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.