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PUBCHEM-ZINC01415144

 MMsINC code: MMs02803389
Type: Neutral
Formula: C20H20N2O2S
SMILES:   s1cc(nc1CCNC(=O)c1ccc(OC)cc1)-c1ccc(cc1)C
InChI:   InChI=1/C20H20N2O2S/c1-14-3-5-15(6-4-14)18-13-25-19(22-18)11-12-21-20(23)16-7-9-17(24-2)10-8-16/h3-10,13H,11-12H2,1-2H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.458 g/mol  logS: -4.98131  SlogP: 4.09959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038394  Sterimol/B1: 2.3348  Sterimol/B2: 3.35632  Sterimol/B3: 4.31057
  Sterimol/B4: 7.4584  Sterimol/L: 21.9119 
 
 Surface and Volume Properties
  Accessible surface: 649.843  Positive charged surface: 390.438  Negative charged surface: 259.405  Volume: 340.75
  Hydrophobic surface: 592.51  Hydrophilic surface: 57.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.