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ENAMINE-ZINC03239713

 MMsINC code: MMs01324050
Type: Neutral
Formula: C20H20N2O3S
SMILES:   s1c2c(nc1CCC(OCC(=O)N(Cc1ccccc1)C)=O)cccc2
InChI:   InChI=1/C20H20N2O3S/c1-22(13-15-7-3-2-4-8-15)19(23)14-25-20(24)12-11-18-21-16-9-5-6-10-17(16)26-18/h2-10H,11-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.457 g/mol  logS: -4.06141  SlogP: 3.69707  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0332528  Sterimol/B1: 2.49039  Sterimol/B2: 2.80265  Sterimol/B3: 4.33534
  Sterimol/B4: 7.60615  Sterimol/L: 20.643 
 
 Surface and Volume Properties
  Accessible surface: 667.695  Positive charged surface: 408.359  Negative charged surface: 259.336  Volume: 350.875
  Hydrophobic surface: 571.797  Hydrophilic surface: 95.898
 
 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.