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CHEMBRIDGE-ZINC01077040

 MMsINC code: MMs00659118
Type: Neutral
Formula: C20H21N3OS
SMILES:   S(Cc1ccc(OC)cc1)c1nnc(n1CC=C)-c1cc(ccc1)C
InChI:   InChI=1/C20H21N3OS/c1-4-12-23-19(17-7-5-6-15(2)13-17)21-22-20(23)25-14-16-8-10-18(24-3)11-9-16/h4-11,13H,1,12,14H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.474 g/mol  logS: -6.97462  SlogP: 5.27322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345108  Sterimol/B1: 2.25966  Sterimol/B2: 3.25514  Sterimol/B3: 3.9449
  Sterimol/B4: 8.27513  Sterimol/L: 20.572 
 
 Surface and Volume Properties
  Accessible surface: 641.09  Positive charged surface: 392.495  Negative charged surface: 248.595  Volume: 348.75
  Hydrophobic surface: 514.428  Hydrophilic surface: 126.662
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.