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KEYORGANICS-ZINC04054111

MMsINC code: MMs02120109

Type: Neutral
Formula: C17H18N4O2S
SMILES:   S=C1Nc2c(cc(OC)c(OC)c2)C(=N)N1CCc1ncccc1
InChI:   InChI=1/C17H18N4O2S/c1-22-14-9-12-13(10-15(14)23-2)20-17(24)21(16(12)18)8-6-11-5-3-4-7-19-11/h3-5,7,9-10,18H,6,8H2,1-2H3,(H,20,24)/b18-16-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.0477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.423 g/mol  logS: -4.09254  SlogP: 2.67924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257712  Sterimol/B1: 2.17475  Sterimol/B2: 2.64832  Sterimol/B3: 3.53562
  Sterimol/B4: 8.69712  Sterimol/L: 18.0017 
 
 Surface and Volume Properties
  Accessible surface: 581.328  Positive charged surface: 404.252  Negative charged surface: 177.076  Volume: 319
  Hydrophobic surface: 440.843  Hydrophilic surface: 140.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.