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ENAMINE-ZINC03233086

 MMsINC code: MMs01320169
Type: Neutral
Formula: C20H18N2O3S
SMILES:   s1c2c(nc1CCC(OCC(=O)N1CCc3c1cccc3)=O)cccc2
InChI:   InChI=1/C20H18N2O3S/c23-19(22-12-11-14-5-1-3-7-16(14)22)13-25-20(24)10-9-18-21-15-6-2-4-8-17(15)26-18/h1-8H,9-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.441 g/mol  logS: -4.30124  SlogP: 3.36134  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0246537  Sterimol/B1: 2.62547  Sterimol/B2: 3.87779  Sterimol/B3: 4.05552
  Sterimol/B4: 6.67798  Sterimol/L: 20.8217 
 
 Surface and Volume Properties
  Accessible surface: 639.91  Positive charged surface: 375.297  Negative charged surface: 264.613  Volume: 340.25
  Hydrophobic surface: 542.925  Hydrophilic surface: 96.985
 
 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.